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

C26H31ClN2O5S — CID 66707075

IUPACbutanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(CCSc2c(Cl)ccc3c2CCNCC3)c2ccccc21.O=C(O)CCC(=O)O
InChIInChI=1S/C22H25ClN2OS.C4H6O4/c1-22(2)17-5-3-4-6-19(17)25(21(22)26)13-14-27-20-16-10-12-24-11-9-15(16)7-8-18(20)23;5-3(6)1-2-4(7)8/h3-8,24H,9-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeySFJSNIHLOJEPEX-UHFFFAOYSA-N
MW519.06 g/mol
LogP4.38
Rot. Bonds7

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

butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one (PubChem CID 66707075) has the molecular formula C26H31ClN2O5S and a molecular weight of 519.06 g/mol. Its IUPAC name is butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one.

Molecular Properties

Compound Namebutanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one
PubChem CID66707075
Molecular FormulaC26H31ClN2O5S
Molecular Weight519.06 g/mol
Exact Mass518.16
IUPAC Namebutanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one
SMILESCC1(C)C(=O)N(CCSc2c(Cl)ccc3c2CCNCC3)c2ccccc21.O=C(O)CCC(=O)O
InChIInChI=1S/C22H25ClN2OS.C4H6O4/c1-22(2)17-5-3-4-6-19(17)25(21(22)26)13-14-27-20-16-10-12-24-11-9-15(16)7-8-18(20)23;5-3(6)1-2-4(7)8/h3-8,24H,9-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8)
InChIKeySFJSNIHLOJEPEX-UHFFFAOYSA-N
XLogP4.38
TPSA106.94 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.06
LogP ≤ 54.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one?
The IUPAC name of butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one (CID 66707075) is butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one.
What is the SMILES notation for butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one?
The canonical SMILES for butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one is CC1(C)C(=O)N(CCSc2c(Cl)ccc3c2CCNCC3)c2ccccc21.O=C(O)CCC(=O)O.
What is the InChIKey of butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one?
The InChIKey is SFJSNIHLOJEPEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClN2OS.C4H6O4/c1-22(2)17-5-3-4-6-19(17)25(21(22)26)13-14-27-20-16-10-12-24-11-9-15(16)7-8-18(20)23;5-3(6)1-2-4(7)8/h3-8,24H,9-14H2,1-2H3;1-2H2,(H,5,6)(H,7,8).
What are the key properties of butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one?
butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one has a molecular weight of 519.06 g/mol, XLogP of 4.38, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanedioic acid;1-[2-[(7-chloro-2,3,4,5-tetrahydro-1H-3-benzazepin-6-yl)sulfanyl]ethyl]-3,3-dimethylindol-2-one is sourced from PubChem (CID 66707075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).