(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

C18H20N4O3 — CID 95218140

IUPAC(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1[C@H](NC(=O)c1cccc2c(C)c(C)[nH]c12)C(=O)O
InChIInChI=1S/C18H20N4O3/c1-8-9(2)19-15-12(8)6-5-7-13(15)17(23)20-16(18(24)25)14-10(3)21-22-11(14)4/h5-7,16,19H,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t16-/m0/s1
InChIKeyFQDSFRGOXRAKKD-INIZCTEOSA-N
MW340.38 g/mol
LogP2.68
Rot. Bonds4

About (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid

(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (PubChem CID 95218140) has the molecular formula C18H20N4O3 and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.

Molecular Properties

Compound Name(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
PubChem CID95218140
Molecular FormulaC18H20N4O3
Molecular Weight340.38 g/mol
Exact Mass340.15
IUPAC Name(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
SMILESCc1n[nH]c(C)c1[C@H](NC(=O)c1cccc2c(C)c(C)[nH]c12)C(=O)O
InChIInChI=1S/C18H20N4O3/c1-8-9(2)19-15-12(8)6-5-7-13(15)17(23)20-16(18(24)25)14-10(3)21-22-11(14)4/h5-7,16,19H,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t16-/m0/s1
InChIKeyFQDSFRGOXRAKKD-INIZCTEOSA-N
XLogP2.68
TPSA110.87 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(quinoline-4-carbonylamino)acetic acid
CID 95189770
2-(2,3-dihydro-1,4-benzodioxine-5-carbonylamino)-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50980967
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-(1H-indazole-3-carbonylamino)acetic acid
CID 95207525
2,3-dimethyl-N-[(R)-phenyl(pyridin-4-yl)methyl]-1H-indole-7-carboxamide
CID 92604302
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[[2-(1,1,2,2-tetrafluoroethoxy)benzoyl]amino]acetic acid
CID 50980348
(2R)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2,7,8-trimethylquinoline-4-carbonyl)amino]acetic acid
CID 95563959
(2R)-2-[(2,3-difluoro-4-methoxybenzoyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 95209759
2-[[4-(dimethylamino)benzoyl]amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid
CID 50977840
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(5-propan-2-yl-1H-pyrazole-3-carbonyl)amino]acetic acid
CID 50952889
(2S)-2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(3-methylthiophene-2-carbonyl)amino]acetic acid
CID 95204371
2-(3,5-dimethyl-1H-pyrazol-4-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
CID 64975087
1-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-3-methylurea
CID 47383567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The IUPAC name of (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid (CID 95218140) is (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid.
What is the SMILES notation for (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The canonical SMILES for (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is Cc1n[nH]c(C)c1[C@H](NC(=O)c1cccc2c(C)c(C)[nH]c12)C(=O)O.
What is the InChIKey of (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
The InChIKey is FQDSFRGOXRAKKD-INIZCTEOSA-N. The full InChI is InChI=1S/C18H20N4O3/c1-8-9(2)19-15-12(8)6-5-7-13(15)17(23)20-16(18(24)25)14-10(3)21-22-11(14)4/h5-7,16,19H,1-4H3,(H,20,23)(H,21,22)(H,24,25)/t16-/m0/s1.
What are the key properties of (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid?
(2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid has a molecular weight of 340.38 g/mol, XLogP of 2.68, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(2,3-dimethyl-1H-indole-7-carbonyl)amino]-2-(3,5-dimethyl-1H-pyrazol-4-yl)acetic acid is sourced from PubChem (CID 95218140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).