(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione

C26H26ClFN2O2 — CID 147900086

IUPAC(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione
SMILESCc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2C(=O)CCC[C@@H]2N1CC1CC1
InChIInChI=1S/C26H26ClFN2O2/c1-14-8-11-17-19(12-14)29-25(32)26(17)23(16-4-2-5-18(27)24(16)28)22-20(6-3-7-21(22)31)30(26)13-15-9-10-15/h2,4-5,8,11-12,15,20,22-23H,3,6-7,9-10,13H2,1H3,(H,29,32)/t20-,22-,23-,26+/m0/s1
InChIKeyIECDEIMNNYJGCT-PETUGJSASA-N
MW452.96 g/mol
LogP5.18
Rot. Bonds3

About (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione

(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione (PubChem CID 147900086) has the molecular formula C26H26ClFN2O2 and a molecular weight of 452.96 g/mol. Its IUPAC name is (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione.

Molecular Properties

Compound Name(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione
PubChem CID147900086
Molecular FormulaC26H26ClFN2O2
Molecular Weight452.96 g/mol
Exact Mass452.17
IUPAC Name(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione
SMILESCc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2C(=O)CCC[C@@H]2N1CC1CC1
InChIInChI=1S/C26H26ClFN2O2/c1-14-8-11-17-19(12-14)29-25(32)26(17)23(16-4-2-5-18(27)24(16)28)22-20(6-3-7-21(22)31)30(26)13-15-9-10-15/h2,4-5,8,11-12,15,20,22-23H,3,6-7,9-10,13H2,1H3,(H,29,32)/t20-,22-,23-,26+/m0/s1
InChIKeyIECDEIMNNYJGCT-PETUGJSASA-N
XLogP5.18
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.96
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione?
The IUPAC name of (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione (CID 147900086) is (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione.
What is the SMILES notation for (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione?
The canonical SMILES for (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione is Cc1ccc2c(c1)NC(=O)[C@]21[C@@H](c2cccc(Cl)c2F)[C@@H]2C(=O)CCC[C@@H]2N1CC1CC1.
What is the InChIKey of (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione?
The InChIKey is IECDEIMNNYJGCT-PETUGJSASA-N. The full InChI is InChI=1S/C26H26ClFN2O2/c1-14-8-11-17-19(12-14)29-25(32)26(17)23(16-4-2-5-18(27)24(16)28)22-20(6-3-7-21(22)31)30(26)13-15-9-10-15/h2,4-5,8,11-12,15,20,22-23H,3,6-7,9-10,13H2,1H3,(H,29,32)/t20-,22-,23-,26+/m0/s1.
What are the key properties of (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione?
(3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione has a molecular weight of 452.96 g/mol, XLogP of 5.18, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3'R,3'aS,7'aS)-3'-(3-chloro-2-fluorophenyl)-1'-(cyclopropylmethyl)-6-methylspiro[1H-indole-3,2'-3,3a,5,6,7,7a-hexahydroindole]-2,4'-dione is sourced from PubChem (CID 147900086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).