(2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone

C27H28N2O2 — CID 18971868

IUPAC(2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone
SMILESCCOc1ccccc1C(=O)c1cccc2c3cccc(CNCC(C)C)c3nc-2c1
InChIInChI=1S/C27H28N2O2/c1-4-31-25-14-6-5-11-23(25)27(30)19-9-7-12-21-22-13-8-10-20(17-28-16-18(2)3)26(22)29-24(21)15-19/h5-15,18,28H,4,16-17H2,1-3H3
InChIKeyAEVPOXOGXQEAKO-UHFFFAOYSA-N
MW412.53 g/mol
LogP5.71
Rot. Bonds8

About (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone

(2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone (PubChem CID 18971868) has the molecular formula C27H28N2O2 and a molecular weight of 412.53 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone.

Molecular Properties

Compound Name(2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone
PubChem CID18971868
Molecular FormulaC27H28N2O2
Molecular Weight412.53 g/mol
Exact Mass412.22
IUPAC Name(2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone
SMILESCCOc1ccccc1C(=O)c1cccc2c3cccc(CNCC(C)C)c3nc-2c1
InChIInChI=1S/C27H28N2O2/c1-4-31-25-14-6-5-11-23(25)27(30)19-9-7-12-21-22-13-8-10-20(17-28-16-18(2)3)26(22)29-24(21)15-19/h5-15,18,28H,4,16-17H2,1-3H3
InChIKeyAEVPOXOGXQEAKO-UHFFFAOYSA-N
XLogP5.71
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.53
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[6-(2-ethoxyphenyl)-2-methyl-3-pyridinyl]methyl]-2-methylpropan-1-amine
CID 82452876
1-[4-(2-methylpropylamino)cyclohepta[b]indol-7-yl]butan-1-one
CID 18972052
(2-ethoxyphenyl)-(3-methoxyphenyl)methanone
CID 62802553
N-[(2-ethoxyphenyl)methyl]-3-naphthalen-1-yl-1H-pyrazole-5-carboxamide
CID 51046553
2-[2-ethoxy-6-[(2-methylpropylamino)methyl]phenoxy]ethanol
CID 63057479
2-[(2-ethoxyphenyl)methylamino]-N-(2-methylpropyl)acetamide
CID 112690620
N-[[3-ethoxy-2-(2-methylidenebutoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 66046626
2-[2-[(2-methylpropylamino)methyl]phenoxy]acetamide
CID 63062212
1-[4-[(tert-butylamino)methyl]cyclohepta[b]indol-7-yl]-3,3-dimethylbutan-1-one;oxalic acid
CID 18971921
N-[[3-ethoxy-2-(3-methylbut-3-enoxy)phenyl]methyl]-2-methylpropan-1-amine
CID 114471621
1-(2-ethoxyphenyl)-2-methylpropan-1-one
CID 62800406
N-[[2-[2-(dimethylamino)ethoxy]-3-ethoxyphenyl]methyl]-2-methylpropan-1-amine
CID 63057630

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone?
The IUPAC name of (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone (CID 18971868) is (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone.
What is the SMILES notation for (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone?
The canonical SMILES for (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone is CCOc1ccccc1C(=O)c1cccc2c3cccc(CNCC(C)C)c3nc-2c1.
What is the InChIKey of (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone?
The InChIKey is AEVPOXOGXQEAKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O2/c1-4-31-25-14-6-5-11-23(25)27(30)19-9-7-12-21-22-13-8-10-20(17-28-16-18(2)3)26(22)29-24(21)15-19/h5-15,18,28H,4,16-17H2,1-3H3.
What are the key properties of (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone?
(2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone has a molecular weight of 412.53 g/mol, XLogP of 5.71, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-ethoxyphenyl)-[4-[(2-methylpropylamino)methyl]cyclohepta[b]indol-7-yl]methanone is sourced from PubChem (CID 18971868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).