6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione

C27H31ClN4O3 — CID 118578215

IUPAC6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione
SMILESCOc1ccccc1-n1nc2c(c1C(C)C)C1(C(=O)NC3=CC(Cl)CC=C31)N(CC(C)(C)C)C2=O
InChIInChI=1S/C27H31ClN4O3/c1-15(2)23-21-22(30-32(23)19-9-7-8-10-20(19)35-6)24(33)31(14-26(3,4)5)27(21)17-12-11-16(28)13-18(17)29-25(27)34/h7-10,12-13,15-16H,11,14H2,1-6H3,(H,29,34)
InChIKeyYUCBVAJBUYEGTB-UHFFFAOYSA-N
MW495.02 g/mol
LogP4.65
Rot. Bonds4

About 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione

6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione (PubChem CID 118578215) has the molecular formula C27H31ClN4O3 and a molecular weight of 495.02 g/mol. Its IUPAC name is 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione.

Molecular Properties

Compound Name6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione
PubChem CID118578215
Molecular FormulaC27H31ClN4O3
Molecular Weight495.02 g/mol
Exact Mass494.21
IUPAC Name6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione
SMILESCOc1ccccc1-n1nc2c(c1C(C)C)C1(C(=O)NC3=CC(Cl)CC=C31)N(CC(C)(C)C)C2=O
InChIInChI=1S/C27H31ClN4O3/c1-15(2)23-21-22(30-32(23)19-9-7-8-10-20(19)35-6)24(33)31(14-26(3,4)5)27(21)17-12-11-16(28)13-18(17)29-25(27)34/h7-10,12-13,15-16H,11,14H2,1-6H3,(H,29,34)
InChIKeyYUCBVAJBUYEGTB-UHFFFAOYSA-N
XLogP4.65
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.02
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione?
The IUPAC name of 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione (CID 118578215) is 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione.
What is the SMILES notation for 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione?
The canonical SMILES for 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione is COc1ccccc1-n1nc2c(c1C(C)C)C1(C(=O)NC3=CC(Cl)CC=C31)N(CC(C)(C)C)C2=O.
What is the InChIKey of 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione?
The InChIKey is YUCBVAJBUYEGTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN4O3/c1-15(2)23-21-22(30-32(23)19-9-7-8-10-20(19)35-6)24(33)31(14-26(3,4)5)27(21)17-12-11-16(28)13-18(17)29-25(27)34/h7-10,12-13,15-16H,11,14H2,1-6H3,(H,29,34).
What are the key properties of 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione?
6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione has a molecular weight of 495.02 g/mol, XLogP of 4.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-5'-(2,2-dimethylpropyl)-2'-(2-methoxyphenyl)-3'-propan-2-ylspiro[5,6-dihydro-1H-indole-3,4'-pyrrolo[3,4-c]pyrazole]-2,6'-dione is sourced from PubChem (CID 118578215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).