1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea

C45H66N8O2 — CID 160688315

IUPAC1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea
SMILESCC=CCCNC(=O)Nc1ccc2[nH]cc(C3CCN(C(C)CC)CC3)c2c1.CC=CCNC(=O)Nc1ccc2[nH]cc(C3CCN(CCCC)CC3)c2c1
InChIInChI=1S/C23H34N4O.C22H32N4O/c1-4-6-7-12-24-23(28)26-19-8-9-22-20(15-19)21(16-25-22)18-10-13-27(14-11-18)17(3)5-2;1-3-5-11-23-22(27)25-18-7-8-21-19(15-18)20(16-24-21)17-9-13-26(14-10-17)12-6-4-2/h4,6,8-9,15-18,25H,5,7,10-14H2,1-3H3,(H2,24,26,28);3,5,7-8,15-17,24H,4,6,9-14H2,1-2H3,(H2,23,25,27)
InChIKeyRPBKVFJBXLEBTK-UHFFFAOYSA-N
MW751.08 g/mol
LogP10.08
Rot. Bonds14

About 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea

1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea (PubChem CID 160688315) has the molecular formula C45H66N8O2 and a molecular weight of 751.08 g/mol. Its IUPAC name is 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea.

Molecular Properties

Compound Name1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea
PubChem CID160688315
Molecular FormulaC45H66N8O2
Molecular Weight751.08 g/mol
Exact Mass750.53
IUPAC Name1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea
SMILESCC=CCCNC(=O)Nc1ccc2[nH]cc(C3CCN(C(C)CC)CC3)c2c1.CC=CCNC(=O)Nc1ccc2[nH]cc(C3CCN(CCCC)CC3)c2c1
InChIInChI=1S/C23H34N4O.C22H32N4O/c1-4-6-7-12-24-23(28)26-19-8-9-22-20(15-19)21(16-25-22)18-10-13-27(14-11-18)17(3)5-2;1-3-5-11-23-22(27)25-18-7-8-21-19(15-18)20(16-24-21)17-9-13-26(14-10-17)12-6-4-2/h4,6,8-9,15-18,25H,5,7,10-14H2,1-3H3,(H2,24,26,28);3,5,7-8,15-17,24H,4,6,9-14H2,1-2H3,(H2,23,25,27)
InChIKeyRPBKVFJBXLEBTK-UHFFFAOYSA-N
XLogP10.08
TPSA120.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500751.08
LogP ≤ 510.08
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea with MolForge

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Related Compounds

1-(3-phenylpropyl)-3-[3-(1-propylpiperidin-4-yl)-1H-indol-5-yl]urea
CID 57267477
1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-(3-propanoylphenyl)urea
CID 54233001
N-[[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]carbamoyl]-N-phenylpropanamide
CID 57299870
but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
CID 70104762
1-[3-[2-[4-(5-fluoro-1H-indol-3-yl)piperidin-1-yl]ethyl]-4-methylphenyl]-3-(4-fluorophenyl)urea
CID 22714409
1-ethyl-1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-phenylurea
CID 174394537
4-fluoro-N-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 54306354
4-methoxybutyl N-[3-(1-ethylpiperidin-4-yl)-1H-indol-5-yl]carbamate
CID 142627288
3-(1-butylpiperidin-4-yl)-1H-indole
CID 21135948
N-[3-(1-pentan-3-ylpiperidin-4-yl)-1H-indol-5-yl]furan-3-carboxamide
CID 54567819
1-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1H-indol-5-yl]-3-(3-phenylpropyl)urea
CID 67676187
4-fluoro-N-[3-[1-[2-[2-[2-[4-[5-[(4-fluorobenzoyl)amino]-1H-indol-3-yl]piperidin-1-yl]ethoxy]ethoxy]ethyl]piperidin-4-yl]-1H-indol-5-yl]benzamide
CID 24882268

Frequently Asked Questions

What is the IUPAC name of 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea?
The IUPAC name of 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea (CID 160688315) is 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea.
What is the SMILES notation for 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea?
The canonical SMILES for 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea is CC=CCCNC(=O)Nc1ccc2[nH]cc(C3CCN(C(C)CC)CC3)c2c1.CC=CCNC(=O)Nc1ccc2[nH]cc(C3CCN(CCCC)CC3)c2c1.
What is the InChIKey of 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea?
The InChIKey is RPBKVFJBXLEBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O.C22H32N4O/c1-4-6-7-12-24-23(28)26-19-8-9-22-20(15-19)21(16-25-22)18-10-13-27(14-11-18)17(3)5-2;1-3-5-11-23-22(27)25-18-7-8-21-19(15-18)20(16-24-21)17-9-13-26(14-10-17)12-6-4-2/h4,6,8-9,15-18,25H,5,7,10-14H2,1-3H3,(H2,24,26,28);3,5,7-8,15-17,24H,4,6,9-14H2,1-2H3,(H2,23,25,27).
What are the key properties of 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea?
1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea has a molecular weight of 751.08 g/mol, XLogP of 10.08, 14 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(1-butan-2-ylpiperidin-4-yl)-1H-indol-5-yl]-3-pent-3-enylurea;1-but-2-enyl-3-[3-(1-butylpiperidin-4-yl)-1H-indol-5-yl]urea is sourced from PubChem (CID 160688315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).