tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate

C33H39N3O4 — CID 175842913

IUPACtert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate
SMILESC[C@@H](O)c1ccc2cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C33H39N3O4/c1-21(37)23-12-13-24-19-30(31(38)34-26-14-16-27(17-15-26)35-32(39)40-33(2,3)4)36(29(24)18-23)20-25-10-7-9-22-8-5-6-11-28(22)25/h5-13,18-19,21,26-27,37H,14-17,20H2,1-4H3,(H,34,38)(H,35,39)/t21-,26?,27?/m1/s1
InChIKeyDGEIMMGZRUMPPL-QJYLRPAKSA-N
MW541.69 g/mol
LogP6.46
Rot. Bonds6

About tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate

tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate (PubChem CID 175842913) has the molecular formula C33H39N3O4 and a molecular weight of 541.69 g/mol. Its IUPAC name is tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate
PubChem CID175842913
Molecular FormulaC33H39N3O4
Molecular Weight541.69 g/mol
Exact Mass541.29
IUPAC Nametert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate
SMILESC[C@@H](O)c1ccc2cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)n(Cc3cccc4ccccc34)c2c1
InChIInChI=1S/C33H39N3O4/c1-21(37)23-12-13-24-19-30(31(38)34-26-14-16-27(17-15-26)35-32(39)40-33(2,3)4)36(29(24)18-23)20-25-10-7-9-22-8-5-6-11-28(22)25/h5-13,18-19,21,26-27,37H,14-17,20H2,1-4H3,(H,34,38)(H,35,39)/t21-,26?,27?/m1/s1
InChIKeyDGEIMMGZRUMPPL-QJYLRPAKSA-N
XLogP6.46
TPSA92.59 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500541.69
LogP ≤ 56.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[4-[[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]indole-2-carbonyl]amino]cyclohexyl]carbamate
CID 175136685
tert-butyl N-[1-[[2-(hydroxymethyl)-1-benzothiophen-4-yl]methyl]-2-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexyl]carbamoyl]indole-6-carboximidoyl]carbamate
CID 167341418
6-carbamimidoyl-N-(4-formamidocyclohexyl)-1-(naphthalen-1-ylmethyl)indole-2-carboxamide
CID 167341057
tert-butyl 2-[2-[(1-propan-2-ylpiperidin-4-yl)carbamoyl]indol-1-yl]acetate
CID 86628722
tert-butyl N-[3-[[4-[[6-cyano-1-[(4-phenoxyphenyl)methyl]indole-2-carbonyl]amino]cyclohexyl]amino]-3-oxopropyl]carbamate
CID 175842902
tert-butyl N-[1-[[2-[methyl(propan-2-yl)amino]phenyl]methyl]piperidin-4-yl]carbamate
CID 58006279
tert-butyl N-[2-(naphthalen-1-ylmethylamino)propyl]carbamate
CID 103389782
6-(aminomethyl)-1-[[3-[[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidine-1-carbonyl]amino]naphthalen-1-yl]methyl]pyrrolo[2,3-b]pyridine-2-carboxylic acid
CID 172528745
tert-butyl N-[2-[4-[[6-cyano-1-(2-phenylethyl)indole-2-carbonyl]amino]piperidin-1-yl]ethyl]carbamate
CID 151702001
tert-butyl N-[(3R)-1-[3-(2-naphthalen-1-ylethyl)-4-nitrophenyl]pyrrolidin-3-yl]carbamate
CID 59848811
tert-butyl N-(6,7,8,9-tetrahydropyrido[1,2-a]indol-8-yl)carbamate
CID 15063418
1-[(3,5-dichlorophenyl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)indole-2-carboxamide
CID 20801035

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate (CID 175842913) is tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate is C[C@@H](O)c1ccc2cc(C(=O)NC3CCC(NC(=O)OC(C)(C)C)CC3)n(Cc3cccc4ccccc34)c2c1.
What is the InChIKey of tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate?
The InChIKey is DGEIMMGZRUMPPL-QJYLRPAKSA-N. The full InChI is InChI=1S/C33H39N3O4/c1-21(37)23-12-13-24-19-30(31(38)34-26-14-16-27(17-15-26)35-32(39)40-33(2,3)4)36(29(24)18-23)20-25-10-7-9-22-8-5-6-11-28(22)25/h5-13,18-19,21,26-27,37H,14-17,20H2,1-4H3,(H,34,38)(H,35,39)/t21-,26?,27?/m1/s1.
What are the key properties of tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate?
tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate has a molecular weight of 541.69 g/mol, XLogP of 6.46, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-[[6-[(1R)-1-hydroxyethyl]-1-(naphthalen-1-ylmethyl)indole-2-carbonyl]amino]cyclohexyl]carbamate is sourced from PubChem (CID 175842913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).