butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one

C25H29ClN2O5S — CID 66707064

IUPACbutanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one
SMILESO=C(O)CCC(=O)O.O=C1Cc2ccccc2N1CCCSc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C21H23ClN2OS.C4H6O4/c22-18-7-6-15-8-10-23-11-9-17(15)21(18)26-13-3-12-24-19-5-2-1-4-16(19)14-20(24)25;5-3(6)1-2-4(7)8/h1-2,4-7,23H,3,8-14H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyQYRMSNNUAMDXEG-UHFFFAOYSA-N
MW505.04 g/mol
LogP4.04
Rot. Bonds8

About butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one

butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one (PubChem CID 66707064) has the molecular formula C25H29ClN2O5S and a molecular weight of 505.04 g/mol. Its IUPAC name is butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one.

Molecular Properties

Compound Namebutanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one
PubChem CID66707064
Molecular FormulaC25H29ClN2O5S
Molecular Weight505.04 g/mol
Exact Mass504.15
IUPAC Namebutanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one
SMILESO=C(O)CCC(=O)O.O=C1Cc2ccccc2N1CCCSc1c(Cl)ccc2c1CCNCC2
InChIInChI=1S/C21H23ClN2OS.C4H6O4/c22-18-7-6-15-8-10-23-11-9-17(15)21(18)26-13-3-12-24-19-5-2-1-4-16(19)14-20(24)25;5-3(6)1-2-4(7)8/h1-2,4-7,23H,3,8-14H2;1-2H2,(H,5,6)(H,7,8)
InChIKeyQYRMSNNUAMDXEG-UHFFFAOYSA-N
XLogP4.04
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.04
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one?
The IUPAC name of butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one (CID 66707064) is butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one.
What is the SMILES notation for butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one?
The canonical SMILES for butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one is O=C(O)CCC(=O)O.O=C1Cc2ccccc2N1CCCSc1c(Cl)ccc2c1CCNCC2.
What is the InChIKey of butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one?
The InChIKey is QYRMSNNUAMDXEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2OS.C4H6O4/c22-18-7-6-15-8-10-23-11-9-17(15)21(18)26-13-3-12-24-19-5-2-1-4-16(19)14-20(24)25;5-3(6)1-2-4(7)8/h1-2,4-7,23H,3,8-14H2;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one?
butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one has a molecular weight of 505.04 g/mol, XLogP of 4.04, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-[3-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]propyl]-3H-indol-2-one is sourced from PubChem (CID 66707064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).