1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide

C35H46N6O3 — CID 22091629

IUPAC1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)NC1CCCN(C)C1)C(=O)N1CCC2(CC1)CC(C(=O)N(C)C)c1ccccc12
InChIInChI=1S/C35H46N6O3/c1-23(28-21-36-30-14-8-6-12-26(28)30)31(38-34(44)37-24-10-9-17-40(4)22-24)33(43)41-18-15-35(16-19-41)20-27(32(42)39(2)3)25-11-5-7-13-29(25)35/h5-8,11-14,21,23-24,27,31,36H,9-10,15-20,22H2,1-4H3,(H2,37,38,44)
InChIKeyRHPCRNUIEVJDSM-UHFFFAOYSA-N
MW598.79 g/mol
LogP4.17
Rot. Bonds6

About 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide

1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide (PubChem CID 22091629) has the molecular formula C35H46N6O3 and a molecular weight of 598.79 g/mol. Its IUPAC name is 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide.

Molecular Properties

Compound Name1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
PubChem CID22091629
Molecular FormulaC35H46N6O3
Molecular Weight598.79 g/mol
Exact Mass598.36
IUPAC Name1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide
SMILESCC(c1c[nH]c2ccccc12)C(NC(=O)NC1CCCN(C)C1)C(=O)N1CCC2(CC1)CC(C(=O)N(C)C)c1ccccc12
InChIInChI=1S/C35H46N6O3/c1-23(28-21-36-30-14-8-6-12-26(28)30)31(38-34(44)37-24-10-9-17-40(4)22-24)33(43)41-18-15-35(16-19-41)20-27(32(42)39(2)3)25-11-5-7-13-29(25)35/h5-8,11-14,21,23-24,27,31,36H,9-10,15-20,22H2,1-4H3,(H2,37,38,44)
InChIKeyRHPCRNUIEVJDSM-UHFFFAOYSA-N
XLogP4.17
TPSA100.78 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500598.79
LogP ≤ 54.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?
The IUPAC name of 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide (CID 22091629) is 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide.
What is the SMILES notation for 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?
The canonical SMILES for 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide is CC(c1c[nH]c2ccccc12)C(NC(=O)NC1CCCN(C)C1)C(=O)N1CCC2(CC1)CC(C(=O)N(C)C)c1ccccc12.
What is the InChIKey of 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?
The InChIKey is RHPCRNUIEVJDSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H46N6O3/c1-23(28-21-36-30-14-8-6-12-26(28)30)31(38-34(44)37-24-10-9-17-40(4)22-24)33(43)41-18-15-35(16-19-41)20-27(32(42)39(2)3)25-11-5-7-13-29(25)35/h5-8,11-14,21,23-24,27,31,36H,9-10,15-20,22H2,1-4H3,(H2,37,38,44).
What are the key properties of 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide?
1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide has a molecular weight of 598.79 g/mol, XLogP of 4.17, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1'-[3-(1H-indol-3-yl)-2-[(1-methylpiperidin-3-yl)carbamoylamino]butanoyl]-N,N-dimethylspiro[1,2-dihydroindene-3,4'-piperidine]-1-carboxamide is sourced from PubChem (CID 22091629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).