2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

C27H28ClFN2O3 — CID 67205556

IUPAC2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)cc(Cl)c31)C[C@@H](NC(=O)CC1Cc3ccccc3C1)CC2
InChIInChI=1S/C27H28ClFN2O3/c1-2-23(27(33)34)31-24-8-7-19(14-20(24)21-12-18(29)13-22(28)26(21)31)30-25(32)11-15-9-16-5-3-4-6-17(16)10-15/h3-6,12-13,15,19,23H,2,7-11,14H2,1H3,(H,30,32)(H,33,34)/t19-,23?/m0/s1
InChIKeySVTVEOPYGCZHOT-HSTJUUNISA-N
MW482.98 g/mol
LogP5.25
Rot. Bonds6

About 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid

2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (PubChem CID 67205556) has the molecular formula C27H28ClFN2O3 and a molecular weight of 482.98 g/mol. Its IUPAC name is 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.

Molecular Properties

Compound Name2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
PubChem CID67205556
Molecular FormulaC27H28ClFN2O3
Molecular Weight482.98 g/mol
Exact Mass482.18
IUPAC Name2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid
SMILESCCC(C(=O)O)n1c2c(c3cc(F)cc(Cl)c31)C[C@@H](NC(=O)CC1Cc3ccccc3C1)CC2
InChIInChI=1S/C27H28ClFN2O3/c1-2-23(27(33)34)31-24-8-7-19(14-20(24)21-12-18(29)13-22(28)26(21)31)30-25(32)11-15-9-16-5-3-4-6-17(16)10-15/h3-6,12-13,15,19,23H,2,7-11,14H2,1H3,(H,30,32)(H,33,34)/t19-,23?/m0/s1
InChIKeySVTVEOPYGCZHOT-HSTJUUNISA-N
XLogP5.25
TPSA71.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.98
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The IUPAC name of 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid (CID 67205556) is 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid.
What is the SMILES notation for 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The canonical SMILES for 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is CCC(C(=O)O)n1c2c(c3cc(F)cc(Cl)c31)C[C@@H](NC(=O)CC1Cc3ccccc3C1)CC2.
What is the InChIKey of 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
The InChIKey is SVTVEOPYGCZHOT-HSTJUUNISA-N. The full InChI is InChI=1S/C27H28ClFN2O3/c1-2-23(27(33)34)31-24-8-7-19(14-20(24)21-12-18(29)13-22(28)26(21)31)30-25(32)11-15-9-16-5-3-4-6-17(16)10-15/h3-6,12-13,15,19,23H,2,7-11,14H2,1H3,(H,30,32)(H,33,34)/t19-,23?/m0/s1.
What are the key properties of 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid?
2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid has a molecular weight of 482.98 g/mol, XLogP of 5.25, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-8-chloro-3-[[2-(2,3-dihydro-1H-inden-2-yl)acetyl]amino]-6-fluoro-1,2,3,4-tetrahydrocarbazol-9-yl]butanoic acid is sourced from PubChem (CID 67205556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).