tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate

C36H52N4O3 — CID 142579324

IUPACtert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate
SMILESCc1cccc(C(CCNC2CCC(NC(=O)OC(C)(C)C)CC2)c2cn(CC3CCOCC3)c3ccc(CN)cc23)c1
InChIInChI=1S/C36H52N4O3/c1-25-6-5-7-28(20-25)31(14-17-38-29-9-11-30(12-10-29)39-35(41)43-36(2,3)4)33-24-40(23-26-15-18-42-19-16-26)34-13-8-27(22-37)21-32(33)34/h5-8,13,20-21,24,26,29-31,38H,9-12,14-19,22-23,37H2,1-4H3,(H,39,41)
InChIKeySBUGMRTXLRVWEK-UHFFFAOYSA-N
MW588.84 g/mol
LogP6.78
Rot. Bonds10

About tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate (PubChem CID 142579324) has the molecular formula C36H52N4O3 and a molecular weight of 588.84 g/mol. Its IUPAC name is tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate
PubChem CID142579324
Molecular FormulaC36H52N4O3
Molecular Weight588.84 g/mol
Exact Mass588.40
IUPAC Nametert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate
SMILESCc1cccc(C(CCNC2CCC(NC(=O)OC(C)(C)C)CC2)c2cn(CC3CCOCC3)c3ccc(CN)cc23)c1
InChIInChI=1S/C36H52N4O3/c1-25-6-5-7-28(20-25)31(14-17-38-29-9-11-30(12-10-29)39-35(41)43-36(2,3)4)33-24-40(23-26-15-18-42-19-16-26)34-13-8-27(22-37)21-32(33)34/h5-8,13,20-21,24,26,29-31,38H,9-12,14-19,22-23,37H2,1-4H3,(H,39,41)
InChIKeySBUGMRTXLRVWEK-UHFFFAOYSA-N
XLogP6.78
TPSA90.54 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.84
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate 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

N-[3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexanamine
CID 142579745
4-[5-bromo-1-(oxan-4-ylmethyl)indol-3-yl]-4-(3-methylphenyl)-1-piperidin-4-ylbutan-2-one
CID 158951631
tert-butyl 4-[2-[[3-(1-benzylindol-3-yl)-3-(3-methylphenyl)propyl]amino]ethyl]piperidine-1-carboxylate
CID 155124169
4-[3-[1-(3-methylphenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]amino]-3-oxopropyl]indol-1-yl]piperidine-1-carboxylic acid
CID 166691535
tert-butyl N-[3-(3-methylphenyl)-3-(1-piperidin-4-ylindol-3-yl)propyl]-N-[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamate
CID 142579610
N-(4-aminocyclohexyl)-3-[5-cyano-1-(cyclohexylmethyl)indol-3-yl]-3-(3-methylphenyl)propanamide;hydrochloride
CID 162459873
tert-butyl N-[1-[2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 44890970
tert-butyl N-[(3R)-1-[(1S)-2-amino-1-(3-methylphenyl)ethyl]pyrrolidin-3-yl]carbamate
CID 30734721
4-N-[3-[1-(1-adamantylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]cyclohexane-1,4-diamine;hydrochloride
CID 166691451
3-[1-(cyclopentylmethyl)indol-3-yl]-3-(3-methylphenyl)-N-piperidin-4-ylpropanamide
CID 142579389
(2R)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434622
(2S)-2-(3-methylphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]acetic acid
CID 125434621

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate (CID 142579324) is tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate is Cc1cccc(C(CCNC2CCC(NC(=O)OC(C)(C)C)CC2)c2cn(CC3CCOCC3)c3ccc(CN)cc23)c1.
What is the InChIKey of tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate?
The InChIKey is SBUGMRTXLRVWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H52N4O3/c1-25-6-5-7-28(20-25)31(14-17-38-29-9-11-30(12-10-29)39-35(41)43-36(2,3)4)33-24-40(23-26-15-18-42-19-16-26)34-13-8-27(22-37)21-32(33)34/h5-8,13,20-21,24,26,29-31,38H,9-12,14-19,22-23,37H2,1-4H3,(H,39,41).
What are the key properties of tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate has a molecular weight of 588.84 g/mol, XLogP of 6.78, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[3-[5-(aminomethyl)-1-(oxan-4-ylmethyl)indol-3-yl]-3-(3-methylphenyl)propyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 142579324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).