N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide

C26H31N5O3S — CID 66897631

IUPACN-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1ccc2cc[nH]c2c1)C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H31N5O3S/c27-17-22-6-3-13-30(22)15-11-24(26(32)31-14-10-19-4-1-2-5-21(19)18-31)29-35(33,34)23-8-7-20-9-12-28-25(20)16-23/h3,6-9,12-13,16,19,21,24,28-29H,1-2,4-5,10-11,14-15,18H2/t19-,21+,24?/m1/s1
InChIKeyXHNAMOICPBWPLP-IRJALKPHSA-N
MW493.63 g/mol
LogP3.62
Rot. Bonds7

About N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide

N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide (PubChem CID 66897631) has the molecular formula C26H31N5O3S and a molecular weight of 493.63 g/mol. Its IUPAC name is N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide.

Molecular Properties

Compound NameN-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide
PubChem CID66897631
Molecular FormulaC26H31N5O3S
Molecular Weight493.63 g/mol
Exact Mass493.21
IUPAC NameN-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide
SMILESN#Cc1cccn1CCC(NS(=O)(=O)c1ccc2cc[nH]c2c1)C(=O)N1CC[C@H]2CCCC[C@H]2C1
InChIInChI=1S/C26H31N5O3S/c27-17-22-6-3-13-30(22)15-11-24(26(32)31-14-10-19-4-1-2-5-21(19)18-31)29-35(33,34)23-8-7-20-9-12-28-25(20)16-23/h3,6-9,12-13,16,19,21,24,28-29H,1-2,4-5,10-11,14-15,18H2/t19-,21+,24?/m1/s1
InChIKeyXHNAMOICPBWPLP-IRJALKPHSA-N
XLogP3.62
TPSA110.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide?
The IUPAC name of N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide (CID 66897631) is N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide.
What is the SMILES notation for N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide?
The canonical SMILES for N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide is N#Cc1cccn1CCC(NS(=O)(=O)c1ccc2cc[nH]c2c1)C(=O)N1CC[C@H]2CCCC[C@H]2C1.
What is the InChIKey of N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide?
The InChIKey is XHNAMOICPBWPLP-IRJALKPHSA-N. The full InChI is InChI=1S/C26H31N5O3S/c27-17-22-6-3-13-30(22)15-11-24(26(32)31-14-10-19-4-1-2-5-21(19)18-31)29-35(33,34)23-8-7-20-9-12-28-25(20)16-23/h3,6-9,12-13,16,19,21,24,28-29H,1-2,4-5,10-11,14-15,18H2/t19-,21+,24?/m1/s1.
What are the key properties of N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide?
N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide has a molecular weight of 493.63 g/mol, XLogP of 3.62, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-4-(2-cyanopyrrol-1-yl)-1-oxobutan-2-yl]-1H-indole-6-sulfonamide is sourced from PubChem (CID 66897631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).