[(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone

C26H26N2O2 — CID 57316133

IUPAC[(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
SMILESC[C@H](N[C@@H]1CC2CN(C(=O)c3ccccc3)c3cccc(c32)[C@H]1O)c1ccccc1
InChIInChI=1S/C26H26N2O2/c1-17(18-9-4-2-5-10-18)27-22-15-20-16-28(26(30)19-11-6-3-7-12-19)23-14-8-13-21(24(20)23)25(22)29/h2-14,17,20,22,25,27,29H,15-16H2,1H3/t17-,20?,22+,25+/m0/s1
InChIKeyROWDEZCCPBMNKL-NMLCDKCNSA-N
MW398.51 g/mol
LogP4.59
Rot. Bonds4

About [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone

[(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone (PubChem CID 57316133) has the molecular formula C26H26N2O2 and a molecular weight of 398.51 g/mol. Its IUPAC name is [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
PubChem CID57316133
Molecular FormulaC26H26N2O2
Molecular Weight398.51 g/mol
Exact Mass398.20
IUPAC Name[(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
SMILESC[C@H](N[C@@H]1CC2CN(C(=O)c3ccccc3)c3cccc(c32)[C@H]1O)c1ccccc1
InChIInChI=1S/C26H26N2O2/c1-17(18-9-4-2-5-10-18)27-22-15-20-16-28(26(30)19-11-6-3-7-12-19)23-14-8-13-21(24(20)23)25(22)29/h2-14,17,20,22,25,27,29H,15-16H2,1H3/t17-,20?,22+,25+/m0/s1
InChIKeyROWDEZCCPBMNKL-NMLCDKCNSA-N
XLogP4.59
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

[4-hydroxy-5-(1-phenylethylamino)-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 14832039
phenyl-[4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]methanone
CID 67742871
[(2aS,4S,5S)-6-bromo-4-hydroxy-5-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone
CID 11762535
[(1R,9R,11S)-9-methyl-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4,6,8(13)-trien-3-yl]-phenylmethanone
CID 10266284
1-(4-propan-2-ylbenzoyl)-2,3-dihydroindole-3-carboxylic acid
CID 120691674
(4-amino-6-methoxy-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl)-phenylmethanone
CID 15712470
(3aR,4S,6S,7R,7aR)-4,7-dihydroxy-3-methyl-6-[[(1R)-1-phenylethyl]amino]-3a,4,5,6,7,7a-hexahydro-1,3-benzoxazol-2-one
CID 14395710
[[(1S,3S,4S)-3-hydroxy-4-[[(1S)-1-phenylethyl]amino]cyclohexyl]amino] benzoate
CID 147000261
cis-(1S,2R)-2-[[(1R)-1-phenylethyl]amino]cyclobutan-1-ol
CID 10609367
3-[(1-benzoyl-6-iodo-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-4-yl)amino]-1,1,1-trifluoropentan-2-one
CID 67742872
N-(1-benzoyl-3-methyl-3,4-dihydro-2H-quinolin-4-yl)-3,5-dichlorobenzamide
CID 67672709
(7-methoxy-10-oxa-3-azatetracyclo[6.4.1.04,13.09,11]trideca-4(13),5,7-trien-3-yl)-phenylmethanone
CID 14427877

Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The IUPAC name of [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone (CID 57316133) is [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone.
What is the SMILES notation for [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The canonical SMILES for [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone is C[C@H](N[C@@H]1CC2CN(C(=O)c3ccccc3)c3cccc(c32)[C@H]1O)c1ccccc1.
What is the InChIKey of [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
The InChIKey is ROWDEZCCPBMNKL-NMLCDKCNSA-N. The full InChI is InChI=1S/C26H26N2O2/c1-17(18-9-4-2-5-10-18)27-22-15-20-16-28(26(30)19-11-6-3-7-12-19)23-14-8-13-21(24(20)23)25(22)29/h2-14,17,20,22,25,27,29H,15-16H2,1H3/t17-,20?,22+,25+/m0/s1.
What are the key properties of [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone?
[(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone has a molecular weight of 398.51 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-5-hydroxy-4-[[(1S)-1-phenylethyl]amino]-2a,3,4,5-tetrahydro-2H-benzo[cd]indol-1-yl]-phenylmethanone is sourced from PubChem (CID 57316133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).