N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide

C27H40N4O3 — CID 69323257

IUPACN-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C27H40N4O3/c1-3-22(32)9-5-4-6-12-25(30-26(33)20-14-17-31(2)18-15-20)27(34)28-16-13-21-19-29-24-11-8-7-10-23(21)24/h7-8,10-11,19-20,25,29H,3-6,9,12-18H2,1-2H3,(H,28,34)(H,30,33)/t25-/m0/s1
InChIKeyQOAHXAKQYKIGKF-VWLOTQADSA-N
MW468.64 g/mol
LogP3.58
Rot. Bonds13

About N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide

N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide (PubChem CID 69323257) has the molecular formula C27H40N4O3 and a molecular weight of 468.64 g/mol. Its IUPAC name is N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide
PubChem CID69323257
Molecular FormulaC27H40N4O3
Molecular Weight468.64 g/mol
Exact Mass468.31
IUPAC NameN-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide
SMILESCCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)C(=O)NCCc1c[nH]c2ccccc12
InChIInChI=1S/C27H40N4O3/c1-3-22(32)9-5-4-6-12-25(30-26(33)20-14-17-31(2)18-15-20)27(34)28-16-13-21-19-29-24-11-8-7-10-23(21)24/h7-8,10-11,19-20,25,29H,3-6,9,12-18H2,1-2H3,(H,28,34)(H,30,33)/t25-/m0/s1
InChIKeyQOAHXAKQYKIGKF-VWLOTQADSA-N
XLogP3.58
TPSA94.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.64
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-N-butan-2-yl-1-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109145446
1-ethylsulfonyl-N-[2-(1H-indol-3-yl)ethyl]piperidine-4-carboxamide
CID 27645744
N-[(2R)-1-[3-[(3S,5S)-3,5-dimethylpiperidin-1-yl]propylamino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-4-methylcyclohexane-1-carboxamide
CID 41168378
N-[1-(hexadecylamino)-3-(1H-indol-3-yl)-1-oxopropan-2-yl]cyclohexanecarboxamide
CID 102169897
4-hydroxy-N-[2-(1H-indol-3-yl)ethyl]cyclohexane-1-carboxamide
CID 112528864
N-[(2S)-1-[[(2S)-1-anilino-5-hydroxy-6-imino-1-oxohexan-2-yl]amino]-3-(1H-indol-3-yl)-1-oxopropan-2-yl]-1-methylpiperidine-4-carboxamide
CID 167000167
2-hydroxy-N-[2-(1H-indol-3-yl)ethyl]pentadecanamide
CID 90754390
6-(1H-indol-3-yl)hexan-3-one
CID 58575746
N-[2-(1H-indol-3-yl)ethyl]-4-(4-methylpiperidine-1-carbonyl)cyclohexane-1-carboxamide
CID 109146249
N,N-diethyl-1-[1-[2-(1H-indol-3-yl)ethylamino]-1-oxopropan-2-yl]piperidine-4-carboxamide
CID 60603404
2-(4-hydroxypiperidin-1-yl)-N-[2-(1H-indol-3-yl)ethyl]propanamide
CID 110884235
benzyl N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1-oxohexan-2-yl]carbamate
CID 178135953

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide (CID 69323257) is N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide is CCC(=O)CCCCC[C@H](NC(=O)C1CCN(C)CC1)C(=O)NCCc1c[nH]c2ccccc12.
What is the InChIKey of N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide?
The InChIKey is QOAHXAKQYKIGKF-VWLOTQADSA-N. The full InChI is InChI=1S/C27H40N4O3/c1-3-22(32)9-5-4-6-12-25(30-26(33)20-14-17-31(2)18-15-20)27(34)28-16-13-21-19-29-24-11-8-7-10-23(21)24/h7-8,10-11,19-20,25,29H,3-6,9,12-18H2,1-2H3,(H,28,34)(H,30,33)/t25-/m0/s1.
What are the key properties of N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide?
N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide has a molecular weight of 468.64 g/mol, XLogP of 3.58, 13 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[2-(1H-indol-3-yl)ethylamino]-1,8-dioxodecan-2-yl]-1-methylpiperidine-4-carboxamide is sourced from PubChem (CID 69323257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).