N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide

C29H39N5O4S — CID 91103594

IUPACN-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC=C2c1c(O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C29H39N5O4S/c1-4-33(5-2)17-14-30-28(35)25-19(3)31-27-21(25)10-9-11-22(27)26-23-18-20(12-13-24(23)32-29(26)36)39(37,38)34-15-7-6-8-16-34/h11-13,18,31-32,36H,4-10,14-17H2,1-3H3,(H,30,35)
InChIKeyYAHPFORBLBYGTA-UHFFFAOYSA-N
MW553.73 g/mol
LogP4.13
Rot. Bonds9

About N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide

N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide (PubChem CID 91103594) has the molecular formula C29H39N5O4S and a molecular weight of 553.73 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide
PubChem CID91103594
Molecular FormulaC29H39N5O4S
Molecular Weight553.73 g/mol
Exact Mass553.27
IUPAC NameN-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide
SMILESCCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC=C2c1c(O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12
InChIInChI=1S/C29H39N5O4S/c1-4-33(5-2)17-14-30-28(35)25-19(3)31-27-21(25)10-9-11-22(27)26-23-18-20(12-13-24(23)32-29(26)36)39(37,38)34-15-7-6-8-16-34/h11-13,18,31-32,36H,4-10,14-17H2,1-3H3,(H,30,35)
InChIKeyYAHPFORBLBYGTA-UHFFFAOYSA-N
XLogP4.13
TPSA121.53 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.73
LogP ≤ 54.13
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide (CID 91103594) is N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide is CCN(CC)CCNC(=O)c1c(C)[nH]c2c1CCC=C2c1c(O)[nH]c2ccc(S(=O)(=O)N3CCCCC3)cc12.
What is the InChIKey of N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide?
The InChIKey is YAHPFORBLBYGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N5O4S/c1-4-33(5-2)17-14-30-28(35)25-19(3)31-27-21(25)10-9-11-22(27)26-23-18-20(12-13-24(23)32-29(26)36)39(37,38)34-15-7-6-8-16-34/h11-13,18,31-32,36H,4-10,14-17H2,1-3H3,(H,30,35).
What are the key properties of N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide?
N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide has a molecular weight of 553.73 g/mol, XLogP of 4.13, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-7-(2-hydroxy-5-piperidin-1-ylsulfonyl-1H-indol-3-yl)-2-methyl-4,5-dihydro-1H-indole-3-carboxamide is sourced from PubChem (CID 91103594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).