5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

C25H23ClN4O4 — CID 71533537

IUPAC5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(O)CO)cn1)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C25H23ClN4O4/c26-18-7-8-19-17(11-18)12-21(28-19)24(33)29-20(10-15-4-2-1-3-5-15)25(34)30-23-9-6-16(13-27-23)22(32)14-31/h1-9,11-13,20,22,28,31-32H,10,14H2,(H,29,33)(H,27,30,34)/t20-,22?/m0/s1
InChIKeyHDKNULSKRNQROF-AIBWNMTMSA-N
MW478.94 g/mol
LogP3.22
Rot. Bonds8

About 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide

5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (PubChem CID 71533537) has the molecular formula C25H23ClN4O4 and a molecular weight of 478.94 g/mol. Its IUPAC name is 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
PubChem CID71533537
Molecular FormulaC25H23ClN4O4
Molecular Weight478.94 g/mol
Exact Mass478.14
IUPAC Name5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(O)CO)cn1)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C25H23ClN4O4/c26-18-7-8-19-17(11-18)12-21(28-19)24(33)29-20(10-15-4-2-1-3-5-15)25(34)30-23-9-6-16(13-27-23)22(32)14-31/h1-9,11-13,20,22,28,31-32H,10,14H2,(H,29,33)(H,27,30,34)/t20-,22?/m0/s1
InChIKeyHDKNULSKRNQROF-AIBWNMTMSA-N
XLogP3.22
TPSA127.34 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500478.94
LogP ≤ 53.22
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

5-chloro-N-[(2S)-1-oxo-3-phenyl-1-(pyridin-2-ylamino)propan-2-yl]-1H-indole-2-carboxamide
CID 71540036
5-chloro-N-[1-oxo-3-phenyl-1-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]propan-2-yl]-1H-indole-2-carboxamide
CID 54053006
(2S,3R)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoic acid
CID 10809326
methyl (2S)-2-amino-3-phenylpropanoate;methyl (2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoate;hydrochloride
CID 67759859
5-chloro-N-[(2S)-1-(3-methoxypropylamino)-1-oxo-3-phenylpropan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753653
methyl (2R,3S)-3-[(5-chloro-1H-indole-2-carbonyl)amino]-2-hydroxy-4-phenylbutanoate
CID 10524239
sodium 1-[(2S)-2-[(5-chloro-1H-indole-2-carbonyl)amino]-3-phenylpropanoyl]azetidine-3-carboxylate
CID 70097424
5-chloro-N-[(2S)-1-oxo-1-(3-oxopiperazin-1-yl)-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 20679219
5-chloro-N-[(1S)-1-phenylethyl]-1H-indole-2-carboxamide
CID 7323927
5-chloro-N-[(2R,3R)-3-hydroxy-4-(2-hydroxyethylamino)-4-oxo-1-phenylbutan-2-yl]-1H-pyrrolo[2,3-c]pyridine-2-carboxamide
CID 59753621
5-chloro-N-(1-hydroxypropan-2-yl)-1H-indole-2-carboxamide
CID 78856647
5-chloro-N-[(3R)-4-[(3S,4S)-3,4-dihydroxypyrrolidin-1-yl]-3-hydroxy-4-oxo-1-phenylbutan-2-yl]-1H-indole-2-carboxamide
CID 56993696

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The IUPAC name of 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide (CID 71533537) is 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is O=C(N[C@@H](Cc1ccccc1)C(=O)Nc1ccc(C(O)CO)cn1)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
The InChIKey is HDKNULSKRNQROF-AIBWNMTMSA-N. The full InChI is InChI=1S/C25H23ClN4O4/c26-18-7-8-19-17(11-18)12-21(28-19)24(33)29-20(10-15-4-2-1-3-5-15)25(34)30-23-9-6-16(13-27-23)22(32)14-31/h1-9,11-13,20,22,28,31-32H,10,14H2,(H,29,33)(H,27,30,34)/t20-,22?/m0/s1.
What are the key properties of 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide?
5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide has a molecular weight of 478.94 g/mol, XLogP of 3.22, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[(2S)-1-[[5-(1,2-dihydroxyethyl)-2-pyridinyl]amino]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 71533537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).