(1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide

C33H44FN3O3 — CID 143687095

IUPAC(1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide
SMILESCCCC1CCCN(CC(O)CNC(=O)C2=C(C)CCCC3=C2CCC/C3=C2/C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C33H44FN3O3/c1-3-7-22-9-6-16-37(17-15-22)20-24(38)19-35-32(39)30-21(2)8-4-10-25-26(30)11-5-12-27(25)31-28-18-23(34)13-14-29(28)36-33(31)40/h13-14,18,22,24,38H,3-12,15-17,19-20H2,1-2H3,(H,35,39)(H,36,40)/b31-27-
InChIKeyXWILWKHWOMFKAP-QVTSOHHYSA-N
MW549.73 g/mol
LogP5.89
Rot. Bonds7

About (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide

(1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide (PubChem CID 143687095) has the molecular formula C33H44FN3O3 and a molecular weight of 549.73 g/mol. Its IUPAC name is (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide.

Molecular Properties

Compound Name(1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide
PubChem CID143687095
Molecular FormulaC33H44FN3O3
Molecular Weight549.73 g/mol
Exact Mass549.34
IUPAC Name(1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide
SMILESCCCC1CCCN(CC(O)CNC(=O)C2=C(C)CCCC3=C2CCC/C3=C2/C(=O)Nc3ccc(F)cc32)CC1
InChIInChI=1S/C33H44FN3O3/c1-3-7-22-9-6-16-37(17-15-22)20-24(38)19-35-32(39)30-21(2)8-4-10-25-26(30)11-5-12-27(25)31-28-18-23(34)13-14-29(28)36-33(31)40/h13-14,18,22,24,38H,3-12,15-17,19-20H2,1-2H3,(H,35,39)(H,36,40)/b31-27-
InChIKeyXWILWKHWOMFKAP-QVTSOHHYSA-N
XLogP5.89
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.73
LogP ≤ 55.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide with MolForge

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Related Compounds

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CID 74372968
7-(5-chloro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide
CID 74372966
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CID 69070088
5-[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)methyl]-N-[(2R)-2-hydroxy-3-morpholin-4-ylpropyl]-2,4-dimethyl-1H-pyrrole-3-carboxamide
CID 10225366
N-[2-(diethylamino)ethyl]-7-(5-fluoro-2-oxo-1H-indol-3-ylidene)-2-methyl-1,4,5,6-tetrahydroindole-3-carboxamide;hydrochloride
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CID 82771064
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CID 71099991
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CID 62077210

Frequently Asked Questions

What is the IUPAC name of (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide?
The IUPAC name of (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide (CID 143687095) is (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide.
What is the SMILES notation for (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide?
The canonical SMILES for (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide is CCCC1CCCN(CC(O)CNC(=O)C2=C(C)CCCC3=C2CCC/C3=C2/C(=O)Nc3ccc(F)cc32)CC1.
What is the InChIKey of (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide?
The InChIKey is XWILWKHWOMFKAP-QVTSOHHYSA-N. The full InChI is InChI=1S/C33H44FN3O3/c1-3-7-22-9-6-16-37(17-15-22)20-24(38)19-35-32(39)30-21(2)8-4-10-25-26(30)11-5-12-27(25)31-28-18-23(34)13-14-29(28)36-33(31)40/h13-14,18,22,24,38H,3-12,15-17,19-20H2,1-2H3,(H,35,39)(H,36,40)/b31-27-.
What are the key properties of (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide?
(1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide has a molecular weight of 549.73 g/mol, XLogP of 5.89, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-1-(5-fluoro-2-oxo-1H-indol-3-ylidene)-N-[2-hydroxy-3-(4-propylazepan-1-yl)propyl]-6-methyl-2,3,4,7,8,9-hexahydrobenzo[7]annulene-5-carboxamide is sourced from PubChem (CID 143687095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).