methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate

C18H23N3O3 — CID 56879720

IUPACmethyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C18H23N3O3/c1-11(17(22)24-2)20-18(23)19-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)21-16/h7-9,11,21H,3-6,10H2,1-2H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyUANDIZNIFCPBEV-NSHDSACASA-N
MW329.40 g/mol
LogP2.41
Rot. Bonds4

About methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate

methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate (PubChem CID 56879720) has the molecular formula C18H23N3O3 and a molecular weight of 329.40 g/mol. Its IUPAC name is methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate.

Molecular Properties

Compound Namemethyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate
PubChem CID56879720
Molecular FormulaC18H23N3O3
Molecular Weight329.40 g/mol
Exact Mass329.17
IUPAC Namemethyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate
SMILESCOC(=O)[C@H](C)NC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3
InChIInChI=1S/C18H23N3O3/c1-11(17(22)24-2)20-18(23)19-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)21-16/h7-9,11,21H,3-6,10H2,1-2H3,(H2,19,20,23)/t11-/m0/s1
InChIKeyUANDIZNIFCPBEV-NSHDSACASA-N
XLogP2.41
TPSA83.22 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.40
LogP ≤ 52.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohexyl-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)urea
CID 3341724
3-(carbamoylamino)-N-(6,7,8,9,10,11-hexahydro-5H-cycloocta[b]indol-2-ylmethyl)propanamide
CID 56867108
N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pentanamide
CID 4612444
3,4-difluoro-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzamide
CID 3428305
1-(2-cyanophenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)urea
CID 8990549
1-methyl-6-oxo-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pyridazine-3-carboxamide
CID 56875329
(4R)-4-(4-methylpiperazin-1-yl)-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)pentanamide
CID 95557304
N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)-1-benzofuran-2-carboxamide
CID 3297671
4-methoxy-N-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)benzenesulfonamide
CID 4046987
2-amino-3-(1,2,3,4-tetrahydrocyclopenta[b]indol-7-yl)propanoic acid
CID 117362582
1-(2,6-diethylphenyl)-3-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethyl)thiourea
CID 4220236
[2-(benzylamino)-2-oxoethyl] 6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 55321421

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate?
The IUPAC name of methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate (CID 56879720) is methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate.
What is the SMILES notation for methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate?
The canonical SMILES for methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate is COC(=O)[C@H](C)NC(=O)NCc1ccc2[nH]c3c(c2c1)CCCC3.
What is the InChIKey of methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate?
The InChIKey is UANDIZNIFCPBEV-NSHDSACASA-N. The full InChI is InChI=1S/C18H23N3O3/c1-11(17(22)24-2)20-18(23)19-10-12-7-8-16-14(9-12)13-5-3-4-6-15(13)21-16/h7-9,11,21H,3-6,10H2,1-2H3,(H2,19,20,23)/t11-/m0/s1.
What are the key properties of methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate?
methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate has a molecular weight of 329.40 g/mol, XLogP of 2.41, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(6,7,8,9-tetrahydro-5H-carbazol-3-ylmethylcarbamoylamino)propanoate is sourced from PubChem (CID 56879720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).