2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid

C15H13N5O3 — CID 130299828

IUPAC2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid
SMILESNC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C15H13N5O3/c16-15(23)12-6-20(7-14(21)22)13-2-1-9(3-11(12)13)19-10-4-17-8-18-5-10/h1-6,8,19H,7H2,(H2,16,23)(H,21,22)
InChIKeyMQOSFWMSGPMJBD-UHFFFAOYSA-N
MW311.30 g/mol
LogP1.36
Rot. Bonds5

About 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid

2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid (PubChem CID 130299828) has the molecular formula C15H13N5O3 and a molecular weight of 311.30 g/mol. Its IUPAC name is 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid.

Molecular Properties

Compound Name2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid
PubChem CID130299828
Molecular FormulaC15H13N5O3
Molecular Weight311.30 g/mol
Exact Mass311.10
IUPAC Name2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid
SMILESNC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12
InChIInChI=1S/C15H13N5O3/c16-15(23)12-6-20(7-14(21)22)13-2-1-9(3-11(12)13)19-10-4-17-8-18-5-10/h1-6,8,19H,7H2,(H2,16,23)(H,21,22)
InChIKeyMQOSFWMSGPMJBD-UHFFFAOYSA-N
XLogP1.36
TPSA123.13 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.30
LogP ≤ 51.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-acetyl-5-(pyridin-3-ylamino)indol-1-yl]acetic acid
CID 130299911
2-[3-acetyl-5-[(5-fluoro-3-pyridinyl)amino]indol-1-yl]acetic acid
CID 135182770
2-[3-carbamoyl-5-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-3-yl)indol-1-yl]acetic acid
CID 126623417
(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-[(1S,2S)-2-hydroxycyclohexyl]pyrrolidine-2-carboxamide
CID 130198997
2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-[2-(3-chloro-2-fluoroanilino)-2-oxoethyl]-N-propan-2-ylacetamide
CID 130300078
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(pyridin-3-ylmethyl)pyrrolidine-2-carboxamide
CID 118322546
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(5-phenylmethoxy-2-pyridinyl)pyrrolidine-2-carboxamide
CID 118322648
2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]-N-cyclopropyl-N-[2-[3-(2-methylphenyl)-2-phosphanylanilino]-2-oxoethyl]acetamide
CID 170073562
2-(3-acetyl-5-bromoindol-1-yl)acetic acid
CID 83948120
(2S)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-N-(1,3-benzothiazol-2-ylmethyl)pyrrolidine-2-carboxamide
CID 138631631
(2S,4R)-1-[2-[3-acetyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetyl]-4-fluoro-N-(2,2,6-trifluoro-1,3-benzodioxol-5-yl)pyrrolidine-2-carboxamide
CID 118322537
dipotassium;azane;5-bromo-1H-indole-3-carbonitrile;tert-butyl 2-bromoacetate;tert-butyl 2-(5-bromo-3-cyanoindol-1-yl)acetate;tert-butyl 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;tert-butyl 2-[3-cyano-5-(pyrimidin-5-ylamino)indol-1-yl]acetate;2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid;N-[(3-chloro-2-fluorophenyl)methyl]-2-(propan-2-ylamino)acetamide;hydride;hydrogen peroxide;oxido formate;pyrimidin-5-amine;hydrate
CID 158275035

Frequently Asked Questions

What is the IUPAC name of 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid?
The IUPAC name of 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid (CID 130299828) is 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid.
What is the SMILES notation for 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid?
The canonical SMILES for 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid is NC(=O)c1cn(CC(=O)O)c2ccc(Nc3cncnc3)cc12.
What is the InChIKey of 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid?
The InChIKey is MQOSFWMSGPMJBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N5O3/c16-15(23)12-6-20(7-14(21)22)13-2-1-9(3-11(12)13)19-10-4-17-8-18-5-10/h1-6,8,19H,7H2,(H2,16,23)(H,21,22).
What are the key properties of 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid?
2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid has a molecular weight of 311.30 g/mol, XLogP of 1.36, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-carbamoyl-5-(pyrimidin-5-ylamino)indol-1-yl]acetic acid is sourced from PubChem (CID 130299828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).