[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone

C28H30ClN3O4 — CID 16720289

IUPAC[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H]([C@@H](C)Cl)c4c3cc(O)c3ccccc43)cc2cc1OCCN(C)C
InChIInChI=1S/C28H30ClN3O4/c1-16(29)20-15-32(23-14-24(33)18-7-5-6-8-19(18)27(20)23)28(34)22-11-17-12-26(36-10-9-31(2)3)25(35-4)13-21(17)30-22/h5-8,11-14,16,20,30,33H,9-10,15H2,1-4H3/t16-,20+/m1/s1
InChIKeyOWEOODWZFYPMQZ-UZLBHIALSA-N
MW508.02 g/mol
LogP5.35
Rot. Bonds7

About [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone

[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone (PubChem CID 16720289) has the molecular formula C28H30ClN3O4 and a molecular weight of 508.02 g/mol. Its IUPAC name is [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone.

Molecular Properties

Compound Name[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
PubChem CID16720289
Molecular FormulaC28H30ClN3O4
Molecular Weight508.02 g/mol
Exact Mass507.19
IUPAC Name[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone
SMILESCOc1cc2[nH]c(C(=O)N3C[C@@H]([C@@H](C)Cl)c4c3cc(O)c3ccccc43)cc2cc1OCCN(C)C
InChIInChI=1S/C28H30ClN3O4/c1-16(29)20-15-32(23-14-24(33)18-7-5-6-8-19(18)27(20)23)28(34)22-11-17-12-26(36-10-9-31(2)3)25(35-4)13-21(17)30-22/h5-8,11-14,16,20,30,33H,9-10,15H2,1-4H3/t16-,20+/m1/s1
InChIKeyOWEOODWZFYPMQZ-UZLBHIALSA-N
XLogP5.35
TPSA78.03 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 55.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone?
The IUPAC name of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone (CID 16720289) is [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone.
What is the SMILES notation for [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone?
The canonical SMILES for [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone is COc1cc2[nH]c(C(=O)N3C[C@@H]([C@@H](C)Cl)c4c3cc(O)c3ccccc43)cc2cc1OCCN(C)C.
What is the InChIKey of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone?
The InChIKey is OWEOODWZFYPMQZ-UZLBHIALSA-N. The full InChI is InChI=1S/C28H30ClN3O4/c1-16(29)20-15-32(23-14-24(33)18-7-5-6-8-19(18)27(20)23)28(34)22-11-17-12-26(36-10-9-31(2)3)25(35-4)13-21(17)30-22/h5-8,11-14,16,20,30,33H,9-10,15H2,1-4H3/t16-,20+/m1/s1.
What are the key properties of [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone?
[(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone has a molecular weight of 508.02 g/mol, XLogP of 5.35, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S)-1-[(1R)-1-chloroethyl]-5-hydroxy-1,2-dihydrobenzo[e]indol-3-yl]-[5-[2-(dimethylamino)ethoxy]-6-methoxy-1H-indol-2-yl]methanone is sourced from PubChem (CID 16720289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).