(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

C30H26Cl2FN5O3 — CID 139298753

IUPAC(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
SMILESCOc1cc(N(C)C)ncc1-n1cc2c(c1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1F)C2=O
InChIInChI=1S/C30H26Cl2FN5O3/c1-15(2)27-26-18(14-37(27)23-13-34-25(36(3)4)12-24(23)41-5)28(39)38(22-11-17(32)7-9-20(22)33)30(26)19-8-6-16(31)10-21(19)35-29(30)40/h6-15H,1-5H3,(H,35,40)/t30-/m0/s1
InChIKeyQFMOAQDUPNHDQU-PMERELPUSA-N
MW594.47 g/mol
LogP6.37
Rot. Bonds5

About (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione

(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (PubChem CID 139298753) has the molecular formula C30H26Cl2FN5O3 and a molecular weight of 594.47 g/mol. Its IUPAC name is (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione.

Molecular Properties

Compound Name(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
PubChem CID139298753
Molecular FormulaC30H26Cl2FN5O3
Molecular Weight594.47 g/mol
Exact Mass593.14
IUPAC Name(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione
SMILESCOc1cc(N(C)C)ncc1-n1cc2c(c1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1F)C2=O
InChIInChI=1S/C30H26Cl2FN5O3/c1-15(2)27-26-18(14-37(27)23-13-34-25(36(3)4)12-24(23)41-5)28(39)38(22-11-17(32)7-9-20(22)33)30(26)19-8-6-16(31)10-21(19)35-29(30)40/h6-15H,1-5H3,(H,35,40)/t30-/m0/s1
InChIKeyQFMOAQDUPNHDQU-PMERELPUSA-N
XLogP6.37
TPSA79.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.47
LogP ≤ 56.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?
The IUPAC name of (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione (CID 139298753) is (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione.
What is the SMILES notation for (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?
The canonical SMILES for (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is COc1cc(N(C)C)ncc1-n1cc2c(c1C(C)C)[C@@]1(C(=O)Nc3cc(Cl)ccc31)N(c1cc(Cl)ccc1F)C2=O.
What is the InChIKey of (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?
The InChIKey is QFMOAQDUPNHDQU-PMERELPUSA-N. The full InChI is InChI=1S/C30H26Cl2FN5O3/c1-15(2)27-26-18(14-37(27)23-13-34-25(36(3)4)12-24(23)41-5)28(39)38(22-11-17(32)7-9-20(22)33)30(26)19-8-6-16(31)10-21(19)35-29(30)40/h6-15H,1-5H3,(H,35,40)/t30-/m0/s1.
What are the key properties of (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione?
(3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione has a molecular weight of 594.47 g/mol, XLogP of 6.37, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-chloro-5'-(5-chloro-2-fluorophenyl)-2'-[6-(dimethylamino)-4-methoxy-3-pyridinyl]-3'-propan-2-ylspiro[1H-indole-3,4'-pyrrolo[3,4-c]pyrrole]-2,6'-dione is sourced from PubChem (CID 139298753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).