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

C25H28Br2N4O — CID 57290695

IUPAC1-[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
SMILESO=C(Nc1ccc2[nH]cc(C3CCC4CCCCN4CC3)c2c1)Nc1cccc(Br)c1Br
InChIInChI=1S/C25H28Br2N4O/c26-21-5-3-6-23(24(21)27)30-25(32)29-17-8-10-22-19(14-17)20(15-28-22)16-7-9-18-4-1-2-12-31(18)13-11-16/h3,5-6,8,10,14-16,18,28H,1-2,4,7,9,11-13H2,(H2,29,30,32)
InChIKeyOYXHIGGNNFMUJT-UHFFFAOYSA-N
MW560.33 g/mol
LogP7.46
Rot. Bonds3

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-(2,3-dibromophenyl)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-(2,3-dibromophenyl)urea (PubChem CID 57290695) has the molecular formula C25H28Br2N4O and a molecular weight of 560.33 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-(2,3-dibromophenyl)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-(2,3-dibromophenyl)urea
PubChem CID57290695
Molecular FormulaC25H28Br2N4O
Molecular Weight560.33 g/mol
Exact Mass558.06
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-(2,3-dibromophenyl)urea
SMILESO=C(Nc1ccc2[nH]cc(C3CCC4CCCCN4CC3)c2c1)Nc1cccc(Br)c1Br
InChIInChI=1S/C25H28Br2N4O/c26-21-5-3-6-23(24(21)27)30-25(32)29-17-8-10-22-19(14-17)20(15-28-22)16-7-9-18-4-1-2-12-31(18)13-11-16/h3,5-6,8,10,14-16,18,28H,1-2,4,7,9,11-13H2,(H2,29,30,32)
InChIKeyOYXHIGGNNFMUJT-UHFFFAOYSA-N
XLogP7.46
TPSA60.16 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.33
LogP ≤ 57.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Analyze 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 with MolForge

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Related Compounds

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
1-(2,3-dibromophenyl)-3-[3-(1-propan-2-ylpiperidin-4-yl)-1-benzofuran-5-yl]urea
CID 19064726
1-[3-(1-pentylpiperidin-4-yl)-1H-indol-5-yl]-3-(3-propanoylphenyl)urea
CID 54233001
1-[3-(1,2,3,5,6,7,8,8a-octahydroindolizin-7-yl)-1H-indol-5-yl]-1,3-diphenylurea
CID 67669036
1-(2-bromo-3-iodophenyl)-3-[3-(1-pentan-2-ylpiperidin-4-yl)-1H-indol-5-yl]thiourea
CID 19710013
3,5-dichloro-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611201
(3-chlorophenyl) N-[3-(1,2,3,4,6,7,8,9,10,10a-decahydropyrido[1,2-a]azepin-8-yl)-1-benzothiophen-5-yl]carbamate
CID 57092777
(4-cyclopentylpiperazin-1-yl)-[3-(1-cyclopentylpiperidin-4-yl)-1H-indol-6-yl]methanone
CID 68564319
N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1H-indol-5-yl]-4-(hydroxymethyl)benzamide
CID 118865696
but-2-enedioic acid;N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]propanamide
CID 70104762
2-methoxy-N-[3-(1-methylpiperidin-4-yl)-1H-indol-5-yl]benzamide
CID 22611451
N-[3-[1-(cyclopentanecarbonyl)piperidin-4-yl]-1H-indol-5-yl]-3H-benzimidazole-5-carboxamide
CID 118865652

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-(2,3-dibromophenyl)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-(2,3-dibromophenyl)urea (CID 57290695) 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-(2,3-dibromophenyl)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-(2,3-dibromophenyl)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-(2,3-dibromophenyl)urea is O=C(Nc1ccc2[nH]cc(C3CCC4CCCCN4CC3)c2c1)Nc1cccc(Br)c1Br.
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-(2,3-dibromophenyl)urea?
The InChIKey is OYXHIGGNNFMUJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28Br2N4O/c26-21-5-3-6-23(24(21)27)30-25(32)29-17-8-10-22-19(14-17)20(15-28-22)16-7-9-18-4-1-2-12-31(18)13-11-16/h3,5-6,8,10,14-16,18,28H,1-2,4,7,9,11-13H2,(H2,29,30,32).
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-(2,3-dibromophenyl)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-(2,3-dibromophenyl)urea has a molecular weight of 560.33 g/mol, XLogP of 7.46, 3 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-(2,3-dibromophenyl)urea is sourced from PubChem (CID 57290695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).