N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide

C22H21N5O3 — CID 56931999

IUPACN'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide
SMILESCc1nc(C(=O)NNC(=O)[C@@H](N)Cc2ccc(O)cc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H21N5O3/c1-12-20-16(15-4-2-3-5-18(15)25-20)11-19(24-12)22(30)27-26-21(29)17(23)10-13-6-8-14(28)9-7-13/h2-9,11,17,25,28H,10,23H2,1H3,(H,26,29)(H,27,30)/t17-/m0/s1
InChIKeyFMEQZMVHKVBLAD-KRWDZBQOSA-N
MW403.44 g/mol
LogP2.06
Rot. Bonds4

About N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide

N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide (PubChem CID 56931999) has the molecular formula C22H21N5O3 and a molecular weight of 403.44 g/mol. Its IUPAC name is N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide.

Molecular Properties

Compound NameN'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide
PubChem CID56931999
Molecular FormulaC22H21N5O3
Molecular Weight403.44 g/mol
Exact Mass403.16
IUPAC NameN'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide
SMILESCc1nc(C(=O)NNC(=O)[C@@H](N)Cc2ccc(O)cc2)cc2c1[nH]c1ccccc12
InChIInChI=1S/C22H21N5O3/c1-12-20-16(15-4-2-3-5-18(15)25-20)11-19(24-12)22(30)27-26-21(29)17(23)10-13-6-8-14(28)9-7-13/h2-9,11,17,25,28H,10,23H2,1H3,(H,26,29)(H,27,30)/t17-/m0/s1
InChIKeyFMEQZMVHKVBLAD-KRWDZBQOSA-N
XLogP2.06
TPSA133.13 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.44
LogP ≤ 52.06
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide?
The IUPAC name of N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide (CID 56931999) is N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide.
What is the SMILES notation for N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide?
The canonical SMILES for N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide is Cc1nc(C(=O)NNC(=O)[C@@H](N)Cc2ccc(O)cc2)cc2c1[nH]c1ccccc12.
What is the InChIKey of N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide?
The InChIKey is FMEQZMVHKVBLAD-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H21N5O3/c1-12-20-16(15-4-2-3-5-18(15)25-20)11-19(24-12)22(30)27-26-21(29)17(23)10-13-6-8-14(28)9-7-13/h2-9,11,17,25,28H,10,23H2,1H3,(H,26,29)(H,27,30)/t17-/m0/s1.
What are the key properties of N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide?
N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide has a molecular weight of 403.44 g/mol, XLogP of 2.06, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]-1-methyl-9H-pyrido[3,4-b]indole-3-carbohydrazide is sourced from PubChem (CID 56931999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).