3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline

C49H48N6O2 — CID 158601608

IUPAC3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline
SMILES[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CC(OCc4ccccc4)C3)c2cc1C
InChIInChI=1S/C28H27N3O.C21H21N3O/c1-18-12-28-24(15-27(18)30-3)25(23-10-7-11-26(29)19(23)2)16-31(28)21-13-22(14-21)32-17-20-8-5-4-6-9-20;1-12-7-21-17(10-20(12)23-3)18(11-24(21)14-8-15(25)9-14)16-5-4-6-19(22)13(16)2/h4-12,15-16,21-22H,13-14,17,29H2,1-2H3;4-7,10-11,14-15,25H,8-9,22H2,1-2H3
InChIKeyHVRXXJVNBCZKKB-UHFFFAOYSA-N
MW752.96 g/mol
LogP11.73
Rot. Bonds7

About 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline

3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline (PubChem CID 158601608) has the molecular formula C49H48N6O2 and a molecular weight of 752.96 g/mol. Its IUPAC name is 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline.

Molecular Properties

Compound Name3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline
PubChem CID158601608
Molecular FormulaC49H48N6O2
Molecular Weight752.96 g/mol
Exact Mass752.38
IUPAC Name3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline
SMILES[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CC(OCc4ccccc4)C3)c2cc1C
InChIInChI=1S/C28H27N3O.C21H21N3O/c1-18-12-28-24(15-27(18)30-3)25(23-10-7-11-26(29)19(23)2)16-31(28)21-13-22(14-21)32-17-20-8-5-4-6-9-20;1-12-7-21-17(10-20(12)23-3)18(11-24(21)14-8-15(25)9-14)16-5-4-6-19(22)13(16)2/h4-12,15-16,21-22H,13-14,17,29H2,1-2H3;4-7,10-11,14-15,25H,8-9,22H2,1-2H3
InChIKeyHVRXXJVNBCZKKB-UHFFFAOYSA-N
XLogP11.73
TPSA100.08 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.96
LogP ≤ 511.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline with MolForge

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Launch Full Analysis

Related Compounds

4-(Difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine
CID 145769036
3-(3-Amino-2-methylphenyl)-6-methyl-1-(3-phenylmethoxycyclobutyl)indole-5-carbonitrile
CID 137375949
[4-[2-(1H-indol-3-yl)-2-(4-phenylphenyl)ethyl]-1H-indol-3-yl]-(4-phenylphenyl)methanol
CID 139351941
3-[5-Isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline
CID 141649570
5-Isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole
CID 145769153
[2-[[3-(3-Amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]methyl]phenyl]methanol
CID 153463021
3-[3-[5-Amino-4-(difluoromethyl)-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-(difluoromethyl)-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine;tribromoborane
CID 157182179
3-[3-(5-Amino-4-chloro-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;4-chloro-5-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]pyridin-3-amine
CID 157875280
3-(2,3-Dimethylphenyl)-5-isocyano-1-(4-methoxyphenyl)-6-methylindole;4-[3-(2,3-dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclohexan-1-ol;3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-1-(4-methoxyphenyl)-6-methylindole
CID 158017396
3-(3-Bromo-5-isocyano-6-methylindol-1-yl)cyclobutan-1-ol;3-bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole
CID 158130155
3-Bromo-5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indole;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline;2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 158591253
3-[3-(2,3-Dimethylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[3-(4,5-dimethyl-3-pyridinyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-[4-(methylamino)cyclohexyl]indol-3-yl]-2-methylaniline
CID 158867270

Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline?
The IUPAC name of 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline (CID 158601608) is 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline.
What is the SMILES notation for 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline?
The canonical SMILES for 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline is [C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CC(O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cccc(N)c3C)cn(C3CC(OCc4ccccc4)C3)c2cc1C.
What is the InChIKey of 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline?
The InChIKey is HVRXXJVNBCZKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O.C21H21N3O/c1-18-12-28-24(15-27(18)30-3)25(23-10-7-11-26(29)19(23)2)16-31(28)21-13-22(14-21)32-17-20-8-5-4-6-9-20;1-12-7-21-17(10-20(12)23-3)18(11-24(21)14-8-15(25)9-14)16-5-4-6-19(22)13(16)2/h4-12,15-16,21-22H,13-14,17,29H2,1-2H3;4-7,10-11,14-15,25H,8-9,22H2,1-2H3.
What are the key properties of 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline?
3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline has a molecular weight of 752.96 g/mol, XLogP of 11.73, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-amino-2-methylphenyl)-5-isocyano-6-methylindol-1-yl]cyclobutan-1-ol;3-[5-isocyano-6-methyl-1-(3-phenylmethoxycyclobutyl)indol-3-yl]-2-methylaniline is sourced from PubChem (CID 158601608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).