methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate

C19H17N5O3 — CID 141093613

IUPACmethyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C19H17N5O3/c1-27-19(26)16(6-11-8-20-10-22-11)24-18(25)15-7-13-12-4-2-3-5-14(12)23-17(13)9-21-15/h2-5,7-10,16,23H,6H2,1H3,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyOGFVXFMRBRQCPQ-INIZCTEOSA-N
MW363.38 g/mol
LogP1.95
Rot. Bonds5

About methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate

methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate (PubChem CID 141093613) has the molecular formula C19H17N5O3 and a molecular weight of 363.38 g/mol. Its IUPAC name is methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
PubChem CID141093613
Molecular FormulaC19H17N5O3
Molecular Weight363.38 g/mol
Exact Mass363.13
IUPAC Namemethyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
SMILESCOC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2c(cn1)[nH]c1ccccc12
InChIInChI=1S/C19H17N5O3/c1-27-19(26)16(6-11-8-20-10-22-11)24-18(25)15-7-13-12-4-2-3-5-14(12)23-17(13)9-21-15/h2-5,7-10,16,23H,6H2,1H3,(H,20,22)(H,24,25)/t16-/m0/s1
InChIKeyOGFVXFMRBRQCPQ-INIZCTEOSA-N
XLogP1.95
TPSA112.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.38
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-phenyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate
CID 78593166
methyl 4-methyl-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)pentanoate
CID 78302283
methyl (2S)-2-[(5-chloropyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103874668
methyl (2R)-2-[(5-ethynylpyridine-2-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 176830997
methyl 3-(1H-imidazol-5-yl)-2-[[2-[(4-methoxy-1H-indole-2-carbonyl)amino]-4-methylpentanoyl]amino]propanoate
CID 175458583
methyl (2R)-2-[[5-(difluoromethoxy)pyridine-2-carbonyl]amino]-3-(1H-imidazol-5-yl)propanoate
CID 136588705
N-[1-(2-methoxyethylamino)-1-oxopropan-2-yl]-9H-pyrido[3,4-b]indole-3-carboxamide
CID 4964733
benzyl (2S)-3-(1H-imidazol-5-yl)-2-(isoquinoline-3-carbonylamino)propanoate
CID 53230949
[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]carbamic acid
CID 19939260
methyl (2S)-2-[(2-fluoropyridine-4-carbonyl)amino]-3-(1H-imidazol-5-yl)propanoate
CID 103863386
methyl (2S)-2-(dimethylcarbamoylamino)-3-(1H-imidazol-5-yl)propanoate
CID 107876560
2-[benzyl-[2-[[3-(1H-imidazol-5-yl)-1-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]acetic acid
CID 67421786

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The IUPAC name of methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate (CID 141093613) is methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate.
What is the SMILES notation for methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The canonical SMILES for methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate is COC(=O)[C@H](Cc1cnc[nH]1)NC(=O)c1cc2c(cn1)[nH]c1ccccc12.
What is the InChIKey of methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
The InChIKey is OGFVXFMRBRQCPQ-INIZCTEOSA-N. The full InChI is InChI=1S/C19H17N5O3/c1-27-19(26)16(6-11-8-20-10-22-11)24-18(25)15-7-13-12-4-2-3-5-14(12)23-17(13)9-21-15/h2-5,7-10,16,23H,6H2,1H3,(H,20,22)(H,24,25)/t16-/m0/s1.
What are the key properties of methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate?
methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate has a molecular weight of 363.38 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-3-(1H-imidazol-5-yl)-2-(9H-pyrido[3,4-b]indole-3-carbonylamino)propanoate is sourced from PubChem (CID 141093613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).