5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

C28H30ClN5O5 — CID 166554083

IUPAC5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(O)cc3)CC21
InChIInChI=1S/C28H30ClN5O5/c1-30-25(36)11-32-27(38)23-15-33(26(37)8-17-10-31-24-9-19(29)4-7-21(17)24)12-18-13-34(14-22(18)23)28(39)16-2-5-20(35)6-3-16/h2-7,9-10,18,22-23,31,35H,8,11-15H2,1H3,(H,30,36)(H,32,38)
InChIKeyAXYKHZPKOLSPAH-UHFFFAOYSA-N
MW552.03 g/mol
LogP1.78
Rot. Bonds6

About 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide

5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (PubChem CID 166554083) has the molecular formula C28H30ClN5O5 and a molecular weight of 552.03 g/mol. Its IUPAC name is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.

Molecular Properties

Compound Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
PubChem CID166554083
Molecular FormulaC28H30ClN5O5
Molecular Weight552.03 g/mol
Exact Mass551.19
IUPAC Name5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide
SMILESCNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(O)cc3)CC21
InChIInChI=1S/C28H30ClN5O5/c1-30-25(36)11-32-27(38)23-15-33(26(37)8-17-10-31-24-9-19(29)4-7-21(17)24)12-18-13-34(14-22(18)23)28(39)16-2-5-20(35)6-3-16/h2-7,9-10,18,22-23,31,35H,8,11-15H2,1H3,(H,30,36)(H,32,38)
InChIKeyAXYKHZPKOLSPAH-UHFFFAOYSA-N
XLogP1.78
TPSA134.84 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.03
LogP ≤ 51.78
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The IUPAC name of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide (CID 166554083) is 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide.
What is the SMILES notation for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The canonical SMILES for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is CNC(=O)CNC(=O)C1CN(C(=O)Cc2c[nH]c3cc(Cl)ccc23)CC2CN(C(=O)c3ccc(O)cc3)CC21.
What is the InChIKey of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
The InChIKey is AXYKHZPKOLSPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClN5O5/c1-30-25(36)11-32-27(38)23-15-33(26(37)8-17-10-31-24-9-19(29)4-7-21(17)24)12-18-13-34(14-22(18)23)28(39)16-2-5-20(35)6-3-16/h2-7,9-10,18,22-23,31,35H,8,11-15H2,1H3,(H,30,36)(H,32,38).
What are the key properties of 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide?
5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide has a molecular weight of 552.03 g/mol, XLogP of 1.78, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(6-chloro-1H-indol-3-yl)acetyl]-2-(4-hydroxybenzoyl)-N-[2-(methylamino)-2-oxoethyl]-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine-7-carboxamide is sourced from PubChem (CID 166554083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).