benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid

C20H22N2O4 — CID 171634662

IUPACbenzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.O=CO
InChIInChI=1S/C19H20N2O2.CH2O2/c1-14(11-16-12-20-18-10-6-5-9-17(16)18)21-19(22)23-13-15-7-3-2-4-8-15;2-1-3/h2-10,12,14,20H,11,13H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyRFLPVURAWUJASN-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.73
Rot. Bonds5

About benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid

benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid (PubChem CID 171634662) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid.

Molecular Properties

Compound Namebenzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
PubChem CID171634662
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Namebenzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid
SMILESCC(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.O=CO
InChIInChI=1S/C19H20N2O2.CH2O2/c1-14(11-16-12-20-18-10-6-5-9-17(16)18)21-19(22)23-13-15-7-3-2-4-8-15;2-1-3/h2-10,12,14,20H,11,13H2,1H3,(H,21,22);1H,(H,2,3)
InChIKeyRFLPVURAWUJASN-UHFFFAOYSA-N
XLogP3.73
TPSA91.42 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-(butan-2-ylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 24638515
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-[(2R)-3-(1H-indol-3-yl)-1-(methylamino)-1-oxopropan-2-yl]carbamate
CID 40987693
(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoate
CID 6923352
benzyl 2-[[3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 3704097
(2R)-3-(1H-indol-3-yl)-2-[[(2S)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 86308239
methyl 2-[[(2R)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 67908238
benzyl N-[(2S)-3-(1H-indol-3-yl)-1-[[(2S)-1-(1H-indol-3-yl)-3-oxopropan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15289316
(2R)-3-(1H-indol-3-yl)-2-[[(2R)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoate
CID 86308240
(2S)-3-(1H-indol-3-yl)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]propanoic acid
CID 14160293
benzyl N-[(2S)-1-[[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]carbamate
CID 92842715
methyl (2S)-2-[[(2S)-3-(1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)propanoyl]amino]-3-methylbutanoate
CID 40592960

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid?
The IUPAC name of benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid (CID 171634662) is benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid.
What is the SMILES notation for benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid?
The canonical SMILES for benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid is CC(Cc1c[nH]c2ccccc12)NC(=O)OCc1ccccc1.O=CO.
What is the InChIKey of benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid?
The InChIKey is RFLPVURAWUJASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O2.CH2O2/c1-14(11-16-12-20-18-10-6-5-9-17(16)18)21-19(22)23-13-15-7-3-2-4-8-15;2-1-3/h2-10,12,14,20H,11,13H2,1H3,(H,21,22);1H,(H,2,3).
What are the key properties of benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid?
benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid has a molecular weight of 354.41 g/mol, XLogP of 3.73, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(1H-indol-3-yl)propan-2-yl]carbamate;formic acid is sourced from PubChem (CID 171634662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).