(1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene

C38H38Br2I2N4O — CID 163419035

IUPAC(1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene
SMILESBrc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1cccc(I)c1.COc1cccc(I)c1.N[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C19H18BrIN2.C12H13BrN2.C7H7IO/c20-13-7-8-17-16(10-13)15-5-2-6-18(19(15)23-17)22-11-12-3-1-4-14(21)9-12;13-7-4-5-11-9(6-7)8-2-1-3-10(14)12(8)15-11;1-9-7-4-2-3-6(8)5-7/h1,3-4,7-10,18,22-23H,2,5-6,11H2;4-6,10,15H,1-3,14H2;2-5H,1H3/t18-;10-;/m11./s1
InChIKeyAGWIIRDJVHNWQQ-XOHZQVQUSA-N
MW980.36 g/mol
LogP11.27
Rot. Bonds4

About (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene

(1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene (PubChem CID 163419035) has the molecular formula C38H38Br2I2N4O and a molecular weight of 980.36 g/mol. Its IUPAC name is (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene.

Molecular Properties

Compound Name(1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene
PubChem CID163419035
Molecular FormulaC38H38Br2I2N4O
Molecular Weight980.36 g/mol
Exact Mass977.95
IUPAC Name(1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene
SMILESBrc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1cccc(I)c1.COc1cccc(I)c1.N[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21
InChIInChI=1S/C19H18BrIN2.C12H13BrN2.C7H7IO/c20-13-7-8-17-16(10-13)15-5-2-6-18(19(15)23-17)22-11-12-3-1-4-14(21)9-12;13-7-4-5-11-9(6-7)8-2-1-3-10(14)12(8)15-11;1-9-7-4-2-3-6(8)5-7/h1,3-4,7-10,18,22-23H,2,5-6,11H2;4-6,10,15H,1-3,14H2;2-5H,1H3/t18-;10-;/m11./s1
InChIKeyAGWIIRDJVHNWQQ-XOHZQVQUSA-N
XLogP11.27
TPSA78.86 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500980.36
LogP ≤ 511.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene with MolForge

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Related Compounds

[3-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]boronic acid
CID 149228122
6-bromo-N-[(2-methoxyphenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 154949452
6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 597879
(1R)-6-bromo-N-(2-phenylethyl)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 2177287
6-iodo-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 71738002
N-[(4-bromophenyl)methyl]-6-(trifluoromethoxy)-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 139026770
6-bromo-N-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine;hydrochloride
CID 68927585
1-[4-[[4-[[[(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-yl]amino]methyl]phenyl]methyl]piperazin-1-yl]ethanone
CID 163410624
6-bromo-N-propan-2-yl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 142505549
(1S)-N-benzyl-6-phenyl-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 1381328
N-benzyl-6-propoxy-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 142505542
6-bromo-N-[(2R)-2-phenylpropyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine
CID 11258664

Frequently Asked Questions

What is the IUPAC name of (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene?
The IUPAC name of (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene (CID 163419035) is (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene.
What is the SMILES notation for (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene?
The canonical SMILES for (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene is Brc1ccc2[nH]c3c(c2c1)CCC[C@H]3NCc1cccc(I)c1.COc1cccc(I)c1.N[C@@H]1CCCc2c1[nH]c1ccc(Br)cc21.
What is the InChIKey of (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene?
The InChIKey is AGWIIRDJVHNWQQ-XOHZQVQUSA-N. The full InChI is InChI=1S/C19H18BrIN2.C12H13BrN2.C7H7IO/c20-13-7-8-17-16(10-13)15-5-2-6-18(19(15)23-17)22-11-12-3-1-4-14(21)9-12;13-7-4-5-11-9(6-7)8-2-1-3-10(14)12(8)15-11;1-9-7-4-2-3-6(8)5-7/h1,3-4,7-10,18,22-23H,2,5-6,11H2;4-6,10,15H,1-3,14H2;2-5H,1H3/t18-;10-;/m11./s1.
What are the key properties of (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene?
(1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene has a molecular weight of 980.36 g/mol, XLogP of 11.27, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-6-bromo-N-[(3-iodophenyl)methyl]-2,3,4,9-tetrahydro-1H-carbazol-1-amine;(1R)-6-bromo-2,3,4,9-tetrahydro-1H-carbazol-1-amine;1-iodo-3-methoxybenzene is sourced from PubChem (CID 163419035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).