[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate

C21H24BrClN4O2 — CID 91308053

IUPAC[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CNc1cnc(Cl)c(Br)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H24BrClN4O2/c1-21(2,3)27-20(28)29-15(12-24-14-9-17(22)19(23)26-11-14)8-13-10-25-18-7-5-4-6-16(13)18/h4-7,9-11,15,24-25H,8,12H2,1-3H3,(H,27,28)/t15-/m0/s1
InChIKeyWUKODRPBQSGVQV-HNNXBMFYSA-N
MW479.81 g/mol
LogP5.53
Rot. Bonds6

About [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate

[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate (PubChem CID 91308053) has the molecular formula C21H24BrClN4O2 and a molecular weight of 479.81 g/mol. Its IUPAC name is [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate
PubChem CID91308053
Molecular FormulaC21H24BrClN4O2
Molecular Weight479.81 g/mol
Exact Mass478.08
IUPAC Name[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate
SMILESCC(C)(C)NC(=O)O[C@H](CNc1cnc(Cl)c(Br)c1)Cc1c[nH]c2ccccc12
InChIInChI=1S/C21H24BrClN4O2/c1-21(2,3)27-20(28)29-15(12-24-14-9-17(22)19(23)26-11-14)8-13-10-25-18-7-5-4-6-16(13)18/h4-7,9-11,15,24-25H,8,12H2,1-3H3,(H,27,28)/t15-/m0/s1
InChIKeyWUKODRPBQSGVQV-HNNXBMFYSA-N
XLogP5.53
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.81
LogP ≤ 55.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-phenyl-3-(5-phenyl-1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate
CID 175114057
tert-butyl N-[5-bromo-6-chloro-3-[3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propoxy]-2-pyridinyl]carbamate
CID 143774862
tert-butyl N-[(2S)-1-(3-bromo-4-chloroanilino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 126004815
N-[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)oxy]-3-(1H-indol-3-yl)propan-2-yl]-2-nitrobenzenesulfonamide
CID 87839669
tert-butyl N-[(2S)-1-(1H-indol-3-yl)-3-[[5-(2-pyridin-4-ylethenyl)-3-pyridinyl]amino]propan-2-yl]carbamate
CID 91192352
methyl 2-bromo-3-(1H-indol-3-yl)propanoate
CID 82627645
(2S)-1-N-[6-chloro-5-[(E)-2-pyridin-4-ylethenyl]-3-pyridinyl]-3-(1H-indol-3-yl)propane-1,2-diamine
CID 23646974
(2,3,4,5,6-pentachlorophenyl) (2S)-3-(1H-indol-3-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 14991683
N-[1-(tert-butylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-methylboronamidic acid
CID 59768352
(2-bromo-4-chlorophenyl) 2-(1H-indol-3-yl)acetate
CID 26212995
(2S)-2-amino-N-[2-(tert-butylamino)-2-oxoethyl]-3-(1H-indol-3-yl)propanamide
CID 119956154
2-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]-3-(1H-indol-3-yl)propanoic acid
CID 19176877

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate?
The IUPAC name of [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate (CID 91308053) is [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate.
What is the SMILES notation for [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate?
The canonical SMILES for [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate is CC(C)(C)NC(=O)O[C@H](CNc1cnc(Cl)c(Br)c1)Cc1c[nH]c2ccccc12.
What is the InChIKey of [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate?
The InChIKey is WUKODRPBQSGVQV-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H24BrClN4O2/c1-21(2,3)27-20(28)29-15(12-24-14-9-17(22)19(23)26-11-14)8-13-10-25-18-7-5-4-6-16(13)18/h4-7,9-11,15,24-25H,8,12H2,1-3H3,(H,27,28)/t15-/m0/s1.
What are the key properties of [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate?
[(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate has a molecular weight of 479.81 g/mol, XLogP of 5.53, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(5-bromo-6-chloro-3-pyridinyl)amino]-3-(1H-indol-3-yl)propan-2-yl] N-tert-butylcarbamate is sourced from PubChem (CID 91308053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).