5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide

C31H43N5O4S — CID 11512621

IUPAC5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
SMILESC[C@H](O)CNCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CCCN5CCCC5)CC4)c3c2)c1
InChIInChI=1S/C31H43N5O4S/c1-22(37)19-33-20-23-6-4-7-25(16-23)26-17-27-29(21-34-30(27)28(18-26)31(32)38)24-8-13-36(14-9-24)41(39,40)15-5-12-35-10-2-3-11-35/h4,6-7,16-18,21-22,24,33-34,37H,2-3,5,8-15,19-20H2,1H3,(H2,32,38)/t22-/m0/s1
InChIKeyOAHQWEZVAIMJIU-QFIPXVFZSA-N
MW581.78 g/mol
LogP3.40
Rot. Bonds12

About 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide

5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide (PubChem CID 11512621) has the molecular formula C31H43N5O4S and a molecular weight of 581.78 g/mol. Its IUPAC name is 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
PubChem CID11512621
Molecular FormulaC31H43N5O4S
Molecular Weight581.78 g/mol
Exact Mass581.30
IUPAC Name5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
SMILESC[C@H](O)CNCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CCCN5CCCC5)CC4)c3c2)c1
InChIInChI=1S/C31H43N5O4S/c1-22(37)19-33-20-23-6-4-7-25(16-23)26-17-27-29(21-34-30(27)28(18-26)31(32)38)24-8-13-36(14-9-24)41(39,40)15-5-12-35-10-2-3-11-35/h4,6-7,16-18,21-22,24,33-34,37H,2-3,5,8-15,19-20H2,1H3,(H2,32,38)/t22-/m0/s1
InChIKeyOAHQWEZVAIMJIU-QFIPXVFZSA-N
XLogP3.40
TPSA131.76 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.78
LogP ≤ 53.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

IKK-beta inhibitor R-28
CID 59332591
5-phenyl-3-(3-piperidinyl)-1H-indole-7-carboxamide
CID 11186250
5-phenyl-3-(1-propan-2-ylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 11304835
5-{4-[(methylsulfonyl)amino]phenyl}-1H-indole-7-carboxamide
CID 11336440
3-[1-(ethanesulfonyl)-4-piperidinyl]-5-phenyl-1H-indole-7-carboxamide
CID 11350427
5-Phenyl-3-(4-piperidinyl)-1H-indole-7-carboxamide
CID 11427162
5-phenyl-3-[1-(propylsulfonyl)-4-piperidinyl]-1H-indole-7-carboxamide
CID 11453049
3-(1-{[2-(dimethylamino)ethyl]sulfonyl}-4-piperidinyl)-5-phenyl-1H-indole-7-carboxamide
CID 11496203
5-phenyl-3-(1-{[3-(1-piperidinyl)propyl]sulfonyl}-4-piperidinyl)-1H-indole-7-carboxamide
CID 11555269
3-(1-{[3-(4-morpholinyl)propyl]sulfonyl}-4-piperidinyl)-5-phenyl-1H-indole-7-carboxamide
CID 11598695
3-{1-[(2-aminoethyl)sulfonyl]-4-piperidinyl}-5-phenyl-1H-indole-7-carboxamide
CID 11611619
3-[1-(2-morpholin-4-ylethylsulfonyl)piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 11641780

Frequently Asked Questions

What is the IUPAC name of 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide?
The IUPAC name of 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide (CID 11512621) is 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide.
What is the SMILES notation for 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide?
The canonical SMILES for 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide is C[C@H](O)CNCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CCCN5CCCC5)CC4)c3c2)c1.
What is the InChIKey of 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide?
The InChIKey is OAHQWEZVAIMJIU-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H43N5O4S/c1-22(37)19-33-20-23-6-4-7-25(16-23)26-17-27-29(21-34-30(27)28(18-26)31(32)38)24-8-13-36(14-9-24)41(39,40)15-5-12-35-10-2-3-11-35/h4,6-7,16-18,21-22,24,33-34,37H,2-3,5,8-15,19-20H2,1H3,(H2,32,38)/t22-/m0/s1.
What are the key properties of 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide?
5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide has a molecular weight of 581.78 g/mol, XLogP of 3.40, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide is sourced from PubChem (CID 11512621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).