N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide

C29H35N5O2 — CID 142861736

IUPACN-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide
SMILESC=C(CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCNCC1)N/C=C(\C)c1ccccc1
InChIInChI=1S/C29H35N5O2/c1-20(22-8-4-3-5-9-22)17-31-21(2)18-33-29(36)27(34-28(35)23-12-14-30-15-13-23)16-24-19-32-26-11-7-6-10-25(24)26/h3-11,17,19,23,27,30-32H,2,12-16,18H2,1H3,(H,33,36)(H,34,35)/b20-17+
InChIKeyUILNOGMBLYJNNU-LVZFUZTISA-N
MW485.63 g/mol
LogP3.48
Rot. Bonds10

About N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide

N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide (PubChem CID 142861736) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide
PubChem CID142861736
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC NameN-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide
SMILESC=C(CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCNCC1)N/C=C(\C)c1ccccc1
InChIInChI=1S/C29H35N5O2/c1-20(22-8-4-3-5-9-22)17-31-21(2)18-33-29(36)27(34-28(35)23-12-14-30-15-13-23)16-24-19-32-26-11-7-6-10-25(24)26/h3-11,17,19,23,27,30-32H,2,12-16,18H2,1H3,(H,33,36)(H,34,35)/b20-17+
InChIKeyUILNOGMBLYJNNU-LVZFUZTISA-N
XLogP3.48
TPSA98.05 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 53.48
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-4-ylamino)propan-2-yl]piperidine-4-carboxamide
CID 72703478
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
3-(1H-indol-3-yl)-2-(thiane-4-carbonylamino)propanoic acid
CID 120519001
N-[(2S)-3-(1H-indol-3-yl)-1-[(4-methylcyclohexyl)amino]-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637610
2-[[(2S)-2-[[(2S)-2-(hexadecanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]acetic acid
CID 122376498
(2R)-2-amino-3-(1H-indol-3-yl)-N-(2-methylprop-2-enyl)propanamide
CID 104940105
N-[(2R)-1-[[(1R)-2-(1H-indol-3-yl)-1-(5-phenyl-1H-imidazol-2-yl)ethyl]amino]-3-naphthalen-1-yl-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 53482264
N-[(2S)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637586
N-[(2R)-3-(1H-indol-3-yl)-1-oxo-1-(pyridin-3-ylmethylamino)propan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 40637587
N-[(2R)-1-[[(2R)-1-[[(2S)-1-amino-3-(furan-2-yl)-1-oxopropan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]amino]-1-oxo-3-(4-phenylphenyl)propan-2-yl]piperidine-4-carboxamide
CID 25185611
2-[4-(cyclopropanecarbonylamino)butanoylamino]-3-(1H-indol-3-yl)propanoic acid
CID 119201623
3-(1H-indol-3-yl)-2-[[1-(2-methylpropanoyl)piperidine-4-carbonyl]amino]propanoic acid
CID 119201576

Frequently Asked Questions

What is the IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide?
The IUPAC name of N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide (CID 142861736) is N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide.
What is the SMILES notation for N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide?
The canonical SMILES for N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide is C=C(CNC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)C1CCNCC1)N/C=C(\C)c1ccccc1.
What is the InChIKey of N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide?
The InChIKey is UILNOGMBLYJNNU-LVZFUZTISA-N. The full InChI is InChI=1S/C29H35N5O2/c1-20(22-8-4-3-5-9-22)17-31-21(2)18-33-29(36)27(34-28(35)23-12-14-30-15-13-23)16-24-19-32-26-11-7-6-10-25(24)26/h3-11,17,19,23,27,30-32H,2,12-16,18H2,1H3,(H,33,36)(H,34,35)/b20-17+.
What are the key properties of N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide?
N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide has a molecular weight of 485.63 g/mol, XLogP of 3.48, 10 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(1H-indol-3-yl)-1-oxo-1-[2-[[(E)-2-phenylprop-1-enyl]amino]prop-2-enylamino]propan-2-yl]piperidine-4-carboxamide is sourced from PubChem (CID 142861736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).