5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline

C46H54Cl2N6O3 — CID 158427328

IUPAC5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline
SMILESCN(Cc1ccc(N)cc1)C1CCCCC1.CN(Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1)C1CCCCC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C23H26ClN3O.C14H22N2.C9H6ClNO2/c1-27(20-5-3-2-4-6-20)15-16-7-10-19(11-8-16)25-23(28)22-14-17-13-18(24)9-12-21(17)26-22;1-16(14-5-3-2-4-6-14)11-12-7-9-13(15)10-8-12;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h7-14,20,26H,2-6,15H2,1H3,(H,25,28);7-10,14H,2-6,11,15H2,1H3;1-4,11H,(H,12,13)
InChIKeyHBFIRKQRVXRSDP-UHFFFAOYSA-N
MW809.88 g/mol
LogP11.39
Rot. Bonds9

About 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline

5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline (PubChem CID 158427328) has the molecular formula C46H54Cl2N6O3 and a molecular weight of 809.88 g/mol. Its IUPAC name is 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline.

Molecular Properties

Compound Name5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline
PubChem CID158427328
Molecular FormulaC46H54Cl2N6O3
Molecular Weight809.88 g/mol
Exact Mass808.36
IUPAC Name5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline
SMILESCN(Cc1ccc(N)cc1)C1CCCCC1.CN(Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1)C1CCCCC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C23H26ClN3O.C14H22N2.C9H6ClNO2/c1-27(20-5-3-2-4-6-20)15-16-7-10-19(11-8-16)25-23(28)22-14-17-13-18(24)9-12-21(17)26-22;1-16(14-5-3-2-4-6-14)11-12-7-9-13(15)10-8-12;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h7-14,20,26H,2-6,15H2,1H3,(H,25,28);7-10,14H,2-6,11,15H2,1H3;1-4,11H,(H,12,13)
InChIKeyHBFIRKQRVXRSDP-UHFFFAOYSA-N
XLogP11.39
TPSA130.48 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500809.88
LogP ≤ 511.39
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

5-Chloroindolecarboxamide, 2a
CID 44520826
5-chloro-3-{2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 3237041
5-chloro-3-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]-1H-indole-2-carboxylic acid
CID 3237624
5-chloro-3-[(E)-3-[3-[(E)-2-(7-chloroquinolin-2-yl)ethenyl]anilino]-3-oxoprop-1-enyl]-1H-indole-2-carboxylic acid
CID 127043241
5-chloro-3-[2-(1,3-dioxoisoindol-2-yl)ethyl]-1H-indole-2-carboxylic Acid
CID 1547995
5-chloro-3-{2-[(2,5-dimethylphenyl)(methyl)amino]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 15989960
1-[(3-Acetamidophenyl)methyl]-5-chloro-3-(2-fluorophenyl)indole-2-carboxylic acid
CID 56671826
6-chloro-3-[1-[(4-chlorophenyl)methyl]-3-phenylindol-2-yl]-1H-indole-2-carboxylic acid
CID 127035027
5-Chloro-N-[4-(hydroxymethyl)phenyl]-3-(phenylmethyl)-1H-indole-2-carboxamide
CID 132471415
5-chloro-3-[2-(3,5-dimethylpiperidin-1-yl)-2-oxoethyl]-1H-indole-2-carboxylic acid
CID 3618818
5-chloro-3-{2-[4-(2,5-dimethylphenyl)piperazin-1-yl]-2-oxoethyl}-1H-indole-2-carboxylic acid
CID 16194100
tert-Butyl [(1S)-1-(trans-4-{[(2S,3S)-3-cyclohexyl-2-({2-[(dimethylsulfamoyl)carbamoyl]-1H-indol-5-yl}carbamoyl)pyrrolidin-1-yl]carbonyl}cyclohexyl)-2-fluoroethyl]carbamate
CID 118100941

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline?
The IUPAC name of 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline (CID 158427328) is 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline.
What is the SMILES notation for 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline?
The canonical SMILES for 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline is CN(Cc1ccc(N)cc1)C1CCCCC1.CN(Cc1ccc(NC(=O)c2cc3cc(Cl)ccc3[nH]2)cc1)C1CCCCC1.O=C(O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline?
The InChIKey is HBFIRKQRVXRSDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26ClN3O.C14H22N2.C9H6ClNO2/c1-27(20-5-3-2-4-6-20)15-16-7-10-19(11-8-16)25-23(28)22-14-17-13-18(24)9-12-21(17)26-22;1-16(14-5-3-2-4-6-14)11-12-7-9-13(15)10-8-12;10-6-1-2-7-5(3-6)4-8(11-7)9(12)13/h7-14,20,26H,2-6,15H2,1H3,(H,25,28);7-10,14H,2-6,11,15H2,1H3;1-4,11H,(H,12,13).
What are the key properties of 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline?
5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline has a molecular weight of 809.88 g/mol, XLogP of 11.39, 9 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]-1H-indole-2-carboxamide;5-chloro-1H-indole-2-carboxylic acid;4-[[cyclohexyl(methyl)amino]methyl]aniline is sourced from PubChem (CID 158427328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).