[4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid

C28H40BrN3O2 — CID 166691502

IUPAC[4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(NC2CCC(c3cn(CC4CCCCC4)c4ccc(Br)cc34)CC2)CC1
InChIInChI=1S/C28H40BrN3O2/c29-21-8-15-27-25(16-21)26(18-32(27)17-19-4-2-1-3-5-19)20-6-9-22(10-7-20)30-23-11-13-24(14-12-23)31-28(33)34/h8,15-16,18-20,22-24,30-31H,1-7,9-14,17H2,(H,33,34)
InChIKeyBROGFWWYDHLEEG-UHFFFAOYSA-N
MW530.55 g/mol
LogP7.18
Rot. Bonds6

About [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid

[4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid (PubChem CID 166691502) has the molecular formula C28H40BrN3O2 and a molecular weight of 530.55 g/mol. Its IUPAC name is [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid.

Molecular Properties

Compound Name[4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid
PubChem CID166691502
Molecular FormulaC28H40BrN3O2
Molecular Weight530.55 g/mol
Exact Mass529.23
IUPAC Name[4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid
SMILESO=C(O)NC1CCC(NC2CCC(c3cn(CC4CCCCC4)c4ccc(Br)cc34)CC2)CC1
InChIInChI=1S/C28H40BrN3O2/c29-21-8-15-27-25(16-21)26(18-32(27)17-19-4-2-1-3-5-19)20-6-9-22(10-7-20)30-23-11-13-24(14-12-23)31-28(33)34/h8,15-16,18-20,22-24,30-31H,1-7,9-14,17H2,(H,33,34)
InChIKeyBROGFWWYDHLEEG-UHFFFAOYSA-N
XLogP7.18
TPSA66.29 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.55
LogP ≤ 57.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid with MolForge

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Related Compounds

[4-[[2-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]acetyl]amino]cyclohexyl] carbamate
CID 166691590
3-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide;hydrochloride
CID 157211612
2-(6-bromo-4-oxoquinolin-1-yl)-N-cyclooctylacetamide
CID 100737684
2-[5-bromo-1-[(4,4-difluorocyclohexyl)methyl]indol-3-yl]-N-piperidin-4-ylacetamide;hydrochloride
CID 161424713
6-bromo-1-(cyclopropylmethyl)-3-iodoquinolin-4-one
CID 121229221
(5-bromo-3-cyclohexylindol-1-yl)thallium;phosphane;sulfanide
CID 58512279
[6-bromo-1-(cyclohexylmethyl)indol-3-yl]-(4-methylpiperazin-1-yl)methanone
CID 69491353
3-[1-(cyclohexylmethyl)indol-3-yl]-N-[4-[2-(hydroxyamino)-2-oxoethyl]cyclohexyl]-3-(3-methylphenyl)propanamide
CID 142579603
3,5-dibromo-2-[2-[4-[5-bromo-1-(2-ethoxyethyl)indol-3-yl]piperidin-1-yl]ethoxy]benzoic acid
CID 23444886
4-[[3-[1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanoyl]amino]-N-hydroxycyclohexane-1-carboxamide;hydrochloride
CID 166691488
N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 162459873
N-(4-aminocyclohexyl)-3-[1-(cyclohexylmethyl)-5-pyridin-4-ylindol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 166691495

Frequently Asked Questions

What is the IUPAC name of [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid?
The IUPAC name of [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid (CID 166691502) is [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid.
What is the SMILES notation for [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid?
The canonical SMILES for [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid is O=C(O)NC1CCC(NC2CCC(c3cn(CC4CCCCC4)c4ccc(Br)cc34)CC2)CC1.
What is the InChIKey of [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid?
The InChIKey is BROGFWWYDHLEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40BrN3O2/c29-21-8-15-27-25(16-21)26(18-32(27)17-19-4-2-1-3-5-19)20-6-9-22(10-7-20)30-23-11-13-24(14-12-23)31-28(33)34/h8,15-16,18-20,22-24,30-31H,1-7,9-14,17H2,(H,33,34).
What are the key properties of [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid?
[4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid has a molecular weight of 530.55 g/mol, XLogP of 7.18, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-[5-bromo-1-(cyclohexylmethyl)indol-3-yl]cyclohexyl]amino]cyclohexyl]carbamic acid is sourced from PubChem (CID 166691502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).