(5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone

C21H16ClN3O2 — CID 121382248

IUPAC(5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
SMILESNc1ccc2[nH]c(C(=O)N3C[C@@H](Cl)c4c3cc(O)c3ccccc43)cc2c1
InChIInChI=1S/C21H16ClN3O2/c22-15-10-25(18-9-19(26)13-3-1-2-4-14(13)20(15)18)21(27)17-8-11-7-12(23)5-6-16(11)24-17/h1-9,15,24,26H,10,23H2/t15-/m1/s1
InChIKeyHDUIOZBHPHCUHE-OAHLLOKOSA-N
MW377.83 g/mol
LogP4.55
Rot. Bonds1

About (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone

(5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone (PubChem CID 121382248) has the molecular formula C21H16ClN3O2 and a molecular weight of 377.83 g/mol. Its IUPAC name is (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone.

Molecular Properties

Compound Name(5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
PubChem CID121382248
Molecular FormulaC21H16ClN3O2
Molecular Weight377.83 g/mol
Exact Mass377.09
IUPAC Name(5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone
SMILESNc1ccc2[nH]c(C(=O)N3C[C@@H](Cl)c4c3cc(O)c3ccccc43)cc2c1
InChIInChI=1S/C21H16ClN3O2/c22-15-10-25(18-9-19(26)13-3-1-2-4-14(13)20(15)18)21(27)17-8-11-7-12(23)5-6-16(11)24-17/h1-9,15,24,26H,10,23H2/t15-/m1/s1
InChIKeyHDUIOZBHPHCUHE-OAHLLOKOSA-N
XLogP4.55
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.83
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?
The IUPAC name of (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone (CID 121382248) is (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone.
What is the SMILES notation for (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?
The canonical SMILES for (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone is Nc1ccc2[nH]c(C(=O)N3C[C@@H](Cl)c4c3cc(O)c3ccccc43)cc2c1.
What is the InChIKey of (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?
The InChIKey is HDUIOZBHPHCUHE-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H16ClN3O2/c22-15-10-25(18-9-19(26)13-3-1-2-4-14(13)20(15)18)21(27)17-8-11-7-12(23)5-6-16(11)24-17/h1-9,15,24,26H,10,23H2/t15-/m1/s1.
What are the key properties of (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone?
(5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone has a molecular weight of 377.83 g/mol, XLogP of 4.55, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5-amino-1H-indol-2-yl)-[(1S)-1-chloro-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]methanone is sourced from PubChem (CID 121382248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).