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

C28H36N4O — CID 67676187

IUPAC1-[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
SMILESO=C(NCCCc1ccccc1)Nc1ccc2[nH]cc(C3CCC4CCCCN4CC3)c2c1
InChIInChI=1S/C28H36N4O/c33-28(29-16-6-9-21-7-2-1-3-8-21)31-23-12-14-27-25(19-23)26(20-30-27)22-11-13-24-10-4-5-17-32(24)18-15-22/h1-3,7-8,12,14,19-20,22,24,30H,4-6,9-11,13,15-18H2,(H2,29,31,33)
InChIKeyOMZWJRVEUTWBEV-UHFFFAOYSA-N
MW444.62 g/mol
LogP6.04
Rot. Bonds6

About 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

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 (PubChem CID 67676187) has the molecular formula C28H36N4O and a molecular weight of 444.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[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
PubChem CID67676187
Molecular FormulaC28H36N4O
Molecular Weight444.62 g/mol
Exact Mass444.29
IUPAC Name1-[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
SMILESO=C(NCCCc1ccccc1)Nc1ccc2[nH]cc(C3CCC4CCCCN4CC3)c2c1
InChIInChI=1S/C28H36N4O/c33-28(29-16-6-9-21-7-2-1-3-8-21)31-23-12-14-27-25(19-23)26(20-30-27)22-11-13-24-10-4-5-17-32(24)18-15-22/h1-3,7-8,12,14,19-20,22,24,30H,4-6,9-11,13,15-18H2,(H2,29,31,33)
InChIKeyOMZWJRVEUTWBEV-UHFFFAOYSA-N
XLogP6.04
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.62
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(3-phenylpropyl)-3-[3-(1-propylpiperidin-4-yl)-1H-indol-5-yl]urea
CID 57267477
1-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1H-indol-5-yl]-3-(2,3-dibromophenyl)urea
CID 57290695
1-(2-cyclohexyl-1,3-dioxoisoindol-5-yl)-3-(3-phenylpropyl)urea
CID 108874248
1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea
CID 67669036
1-[4-(5-chloro-1H-indol-3-yl)piperidin-1-yl]-3-phenylpropan-1-one
CID 113087483
but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
CID 70104762
1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-(3-propanoylphenyl)urea
CID 54233001
2-(1H-indol-3-yl)-2,3,4,6,7,8,9,9a-octahydro-1H-quinolizine
CID 152768012
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
1-[4-(1-methylpiperidin-4-yl)oxyphenyl]-3-(3-phenylpropyl)urea
CID 72840637
N-[[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]carbamoyl]-N-phenylpropanamide
CID 57299870
2-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-6-yl)-1H-indol-5-yl]-1-(3-fluorophenyl)ethanone
CID 154428613

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(NCCCc1ccccc1)Nc1ccc2[nH]cc(C3CCC4CCCCN4CC3)c2c1.
What is the InChIKey of 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?
The InChIKey is OMZWJRVEUTWBEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N4O/c33-28(29-16-6-9-21-7-2-1-3-8-21)31-23-12-14-27-25(19-23)26(20-30-27)22-11-13-24-10-4-5-17-32(24)18-15-22/h1-3,7-8,12,14,19-20,22,24,30H,4-6,9-11,13,15-18H2,(H2,29,31,33).
What are the key properties of 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?
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 has a molecular weight of 444.62 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 67676187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).