N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

C30H31N5O7S — CID 67342804

IUPACN-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)CC3CCC(N(c4c([N+](=O)[O-])cnc5[nH]ccc45)S(=O)(=O)c4ccccc4)CC32)c(OC)c1
InChIInChI=1S/C30H31N5O7S/c1-41-22-11-9-20(27(16-22)42-2)18-33-25-15-21(10-8-19(25)14-28(33)36)34(43(39,40)23-6-4-3-5-7-23)29-24-12-13-31-30(24)32-17-26(29)35(37)38/h3-7,9,11-13,16-17,19,21,25H,8,10,14-15,18H2,1-2H3,(H,31,32)
InChIKeyCIDCQOGTBJVARZ-UHFFFAOYSA-N
MW605.67 g/mol
LogP4.65
Rot. Bonds9

About N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide

N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (PubChem CID 67342804) has the molecular formula C30H31N5O7S and a molecular weight of 605.67 g/mol. Its IUPAC name is N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
PubChem CID67342804
Molecular FormulaC30H31N5O7S
Molecular Weight605.67 g/mol
Exact Mass605.19
IUPAC NameN-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide
SMILESCOc1ccc(CN2C(=O)CC3CCC(N(c4c([N+](=O)[O-])cnc5[nH]ccc45)S(=O)(=O)c4ccccc4)CC32)c(OC)c1
InChIInChI=1S/C30H31N5O7S/c1-41-22-11-9-20(27(16-22)42-2)18-33-25-15-21(10-8-19(25)14-28(33)36)34(43(39,40)23-6-4-3-5-7-23)29-24-12-13-31-30(24)32-17-26(29)35(37)38/h3-7,9,11-13,16-17,19,21,25H,8,10,14-15,18H2,1-2H3,(H,31,32)
InChIKeyCIDCQOGTBJVARZ-UHFFFAOYSA-N
XLogP4.65
TPSA147.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.67
LogP ≤ 54.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The IUPAC name of N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide (CID 67342804) is N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide.
What is the SMILES notation for N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The canonical SMILES for N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is COc1ccc(CN2C(=O)CC3CCC(N(c4c([N+](=O)[O-])cnc5[nH]ccc45)S(=O)(=O)c4ccccc4)CC32)c(OC)c1.
What is the InChIKey of N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
The InChIKey is CIDCQOGTBJVARZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N5O7S/c1-41-22-11-9-20(27(16-22)42-2)18-33-25-15-21(10-8-19(25)14-28(33)36)34(43(39,40)23-6-4-3-5-7-23)29-24-12-13-31-30(24)32-17-26(29)35(37)38/h3-7,9,11-13,16-17,19,21,25H,8,10,14-15,18H2,1-2H3,(H,31,32).
What are the key properties of N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide?
N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide has a molecular weight of 605.67 g/mol, XLogP of 4.65, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(2,4-dimethoxyphenyl)methyl]-2-oxo-3a,4,5,6,7,7a-hexahydro-3H-indol-6-yl]-N-(5-nitro-1H-pyrrolo[2,3-b]pyridin-4-yl)benzenesulfonamide is sourced from PubChem (CID 67342804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).