3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde

C47H58Cl2N8O4 — CID 145364004

IUPAC3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde
SMILESC=O.CNC[C@@H](C)n1c(-c2cn(C)c3c2CC(/C(N)=N/c2ncccc2COOC)C=C3)c(CCCOC2C=C(C)C(Cl)=C(C)C2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c21
InChIInChI=1S/C46H56Cl2N8O3.CH2O/c1-26-20-33(21-27(2)42(26)48)58-19-11-13-34-35-15-16-38(47)41(40-29(4)53-55(8)30(40)5)44(35)56(28(3)23-50-6)43(34)37-24-54(7)39-17-14-31(22-36(37)39)45(49)52-46-32(25-59-57-9)12-10-18-51-46;1-2/h10,12,14-18,20,24,28,31,33,50H,11,13,19,21-23,25H2,1-9H3,(H2,49,51,52);1H2/t28-,31?,33?;/m1./s1
InChIKeyVRBDMSYBFFNDGU-VSUGGARFSA-N
MW869.94 g/mol
LogP9.44
Rot. Bonds15

About 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde

3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde (PubChem CID 145364004) has the molecular formula C47H58Cl2N8O4 and a molecular weight of 869.94 g/mol. Its IUPAC name is 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde.

Molecular Properties

Compound Name3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde
PubChem CID145364004
Molecular FormulaC47H58Cl2N8O4
Molecular Weight869.94 g/mol
Exact Mass868.40
IUPAC Name3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde
SMILESC=O.CNC[C@@H](C)n1c(-c2cn(C)c3c2CC(/C(N)=N/c2ncccc2COOC)C=C3)c(CCCOC2C=C(C)C(Cl)=C(C)C2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c21
InChIInChI=1S/C46H56Cl2N8O3.CH2O/c1-26-20-33(21-27(2)42(26)48)58-19-11-13-34-35-15-16-38(47)41(40-29(4)53-55(8)30(40)5)44(35)56(28(3)23-50-6)43(34)37-24-54(7)39-17-14-31(22-36(37)39)45(49)52-46-32(25-59-57-9)12-10-18-51-46;1-2/h10,12,14-18,20,24,28,31,33,50H,11,13,19,21-23,25H2,1-9H3,(H2,49,51,52);1H2/t28-,31?,33?;/m1./s1
InChIKeyVRBDMSYBFFNDGU-VSUGGARFSA-N
XLogP9.44
TPSA135.74 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds15
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500869.94
LogP ≤ 59.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-7-[2-[(3-hydroxypyrrolidin-1-yl)methyl]-4,6-dimethylpyrimidin-5-yl]-1-[(2R)-1-(methylamino)propan-2-yl]indol-2-yl]-1-methyl-4,5-dihydroindole-5-carbaldehyde
CID 145364184
7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-5-pyrimidin-2-ylindol-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 166730872
N'-amino-8-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-5-methyl-N-(methylamino)naphthalene-2-carboximidamide
CID 174102048
methyl 5-amino-7-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-4-methyl-1H-indole-3-carboxylate
CID 175931851
(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-2-(1-methyl-1H-indolizin-4-ium-3-yl)-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 175373267
3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methyl-N-oxoindole-5-carboxamide
CID 170123446
3-[7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-N-hydroxy-1-methylindole-5-carboxamide
CID 166730538
7-[(E)-5-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxy-2-[4-chloro-2-[[(2R)-1-formamidopropan-2-yl]amino]-3-(1,3,5-trimethylpyrazol-4-yl)phenyl]pent-1-enyl]-5-[2-(dimethylamino)ethoxy]-1-(2-methoxyethyl)indole-3-carboxylic acid
CID 145363406
6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxamide
CID 150878058
5-[(3R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-3-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]quinoline-8-carboxylic acid
CID 118394734
methyl 6-chloro-3-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-1-methyl-7-(1,3,5-trimethylpyrazol-4-yl)indole-2-carboxylate
CID 166152696
7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-2-[5-[1-(2-methoxyethyl)-1,2,4-triazol-3-yl]-1-methylindol-3-yl]-4-methyl-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-1-one
CID 166730908

Frequently Asked Questions

What is the IUPAC name of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde?
The IUPAC name of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde (CID 145364004) is 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde.
What is the SMILES notation for 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde?
The canonical SMILES for 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde is C=O.CNC[C@@H](C)n1c(-c2cn(C)c3c2CC(/C(N)=N/c2ncccc2COOC)C=C3)c(CCCOC2C=C(C)C(Cl)=C(C)C2)c2ccc(Cl)c(-c3c(C)nn(C)c3C)c21.
What is the InChIKey of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde?
The InChIKey is VRBDMSYBFFNDGU-VSUGGARFSA-N. The full InChI is InChI=1S/C46H56Cl2N8O3.CH2O/c1-26-20-33(21-27(2)42(26)48)58-19-11-13-34-35-15-16-38(47)41(40-29(4)53-55(8)30(40)5)44(35)56(28(3)23-50-6)43(34)37-24-54(7)39-17-14-31(22-36(37)39)45(49)52-46-32(25-59-57-9)12-10-18-51-46;1-2/h10,12,14-18,20,24,28,31,33,50H,11,13,19,21-23,25H2,1-9H3,(H2,49,51,52);1H2/t28-,31?,33?;/m1./s1.
What are the key properties of 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde?
3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde has a molecular weight of 869.94 g/mol, XLogP of 9.44, 15 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-chloro-3-[3-(4-chloro-3,5-dimethylcyclohexa-2,4-dien-1-yl)oxypropyl]-1-[(2R)-1-(methylamino)propan-2-yl]-7-(1,3,5-trimethylpyrazol-4-yl)indol-2-yl]-1-methyl-N'-[3-(methylperoxymethyl)-2-pyridinyl]-4,5-dihydroindole-5-carboximidamide;formaldehyde is sourced from PubChem (CID 145364004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).