benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate

C25H24N4O3 — CID 42910159

IUPACbenzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccn1)OCc1ccccc1
InChIInChI=1S/C25H24N4O3/c30-24(28-16-20-10-6-7-13-26-20)23(14-19-15-27-22-12-5-4-11-21(19)22)29-25(31)32-17-18-8-2-1-3-9-18/h1-13,15,23,27H,14,16-17H2,(H,28,30)(H,29,31)
InChIKeyXHHPREQTUWBJTB-UHFFFAOYSA-N
MW428.49 g/mol
LogP3.72
Rot. Bonds8

About benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate

benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate (PubChem CID 42910159) has the molecular formula C25H24N4O3 and a molecular weight of 428.49 g/mol. Its IUPAC name is benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate
PubChem CID42910159
Molecular FormulaC25H24N4O3
Molecular Weight428.49 g/mol
Exact Mass428.18
IUPAC Namebenzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate
SMILESO=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccn1)OCc1ccccc1
InChIInChI=1S/C25H24N4O3/c30-24(28-16-20-10-6-7-13-26-20)23(14-19-15-27-22-12-5-4-11-21(19)22)29-25(31)32-17-18-8-2-1-3-9-18/h1-13,15,23,27H,14,16-17H2,(H,28,30)(H,29,31)
InChIKeyXHHPREQTUWBJTB-UHFFFAOYSA-N
XLogP3.72
TPSA96.11 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.49
LogP ≤ 53.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[3-(1H-indol-3-yl)-1-[2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]ethylamino]-1-oxopropan-2-yl]carbamate
CID 67400051
benzyl N-[(2S)-1-[(2-chlorophenyl)methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24537097
benzyl N-[(2S)-1-[[2-[(dimethylamino)methyl]phenyl]methylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24550315
benzyl N-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[3-(1H-indol-3-yl)-1-(2-methoxyethylamino)-1-oxopropan-2-yl]carbamate
CID 3101232
(2R)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-sulfanylpropanoic acid
CID 26792976
benzyl N-[(2S)-1-(cyclopentylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 9209002
ethyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]acetate
CID 10622194
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(2-phenylpropylamino)propan-2-yl]carbamate
CID 24543714
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl N-[(2S)-1-(cyclopropylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 7997575

Frequently Asked Questions

What is the IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate?
The IUPAC name of benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate (CID 42910159) is benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate?
The canonical SMILES for benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate is O=C(NC(Cc1c[nH]c2ccccc12)C(=O)NCc1ccccn1)OCc1ccccc1.
What is the InChIKey of benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate?
The InChIKey is XHHPREQTUWBJTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N4O3/c30-24(28-16-20-10-6-7-13-26-20)23(14-19-15-27-22-12-5-4-11-21(19)22)29-25(31)32-17-18-8-2-1-3-9-18/h1-13,15,23,27H,14,16-17H2,(H,28,30)(H,29,31).
What are the key properties of benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate?
benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate has a molecular weight of 428.49 g/mol, XLogP of 3.72, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[3-(1H-indol-3-yl)-1-oxo-1-(pyridin-2-ylmethylamino)propan-2-yl]carbamate is sourced from PubChem (CID 42910159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).