(2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide

C26H34N4O4S — CID 92725537

IUPAC(2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
SMILESCCC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C26H34N4O4S/c1-4-25(31)30-23-13-12-22(35(33,34)29-14-6-5-7-15-29)16-20(23)17-24(30)26(32)27-18-19-8-10-21(11-9-19)28(2)3/h8-13,16,24H,4-7,14-15,17-18H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeyKVHVCFYLJXTAAO-DEOSSOPVSA-N
MW498.65 g/mol
LogP2.91
Rot. Bonds7

About (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide

(2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide (PubChem CID 92725537) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide.

Molecular Properties

Compound Name(2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
PubChem CID92725537
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name(2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
SMILESCCC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCc1ccc(N(C)C)cc1
InChIInChI=1S/C26H34N4O4S/c1-4-25(31)30-23-13-12-22(35(33,34)29-14-6-5-7-15-29)16-20(23)17-24(30)26(32)27-18-19-8-10-21(11-9-19)28(2)3/h8-13,16,24H,4-7,14-15,17-18H2,1-3H3,(H,27,32)/t24-/m0/s1
InChIKeyKVHVCFYLJXTAAO-DEOSSOPVSA-N
XLogP2.91
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-butyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 46344563
(2R)-5-piperidin-1-ylsulfonyl-1-propanoyl-N-(thiophen-2-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 92725524
N-cyclopropyl-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide
CID 46344548
1-acetyl-5-(azepan-1-ylsulfonyl)-N-(pyridin-3-ylmethyl)-2,3-dihydroindole-2-carboxamide
CID 20956780
1-acetyl-N-[(3-fluorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956504
1-acetyl-N-[(3-chlorophenyl)methyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956401
1-acetyl-N-[(5-methylfuran-2-yl)methyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956585
2-chloro-N-[[4-(dimethylamino)phenyl]methyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9304586
(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710579
(2S)-1-acetyl-N-[2-[benzyl(methyl)amino]ethyl]-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710486
1-acetyl-N-[(2-methoxyphenyl)methyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956571
1-acetyl-N-propan-2-yl-5-pyrrolidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 20956438

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide?
The IUPAC name of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide (CID 92725537) is (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide.
What is the SMILES notation for (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide?
The canonical SMILES for (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide is CCC(=O)N1c2ccc(S(=O)(=O)N3CCCCC3)cc2C[C@H]1C(=O)NCc1ccc(N(C)C)cc1.
What is the InChIKey of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide?
The InChIKey is KVHVCFYLJXTAAO-DEOSSOPVSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-4-25(31)30-23-13-12-22(35(33,34)29-14-6-5-7-15-29)16-20(23)17-24(30)26(32)27-18-19-8-10-21(11-9-19)28(2)3/h8-13,16,24H,4-7,14-15,17-18H2,1-3H3,(H,27,32)/t24-/m0/s1.
What are the key properties of (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide?
(2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 2.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[[4-(dimethylamino)phenyl]methyl]-5-piperidin-1-ylsulfonyl-1-propanoyl-2,3-dihydroindole-2-carboxamide is sourced from PubChem (CID 92725537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).